16983 lines
714 KiB
Plaintext
16983 lines
714 KiB
Plaintext
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|
||
************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
|
||
|
||
Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
||
The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
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is not to be reproduced for further distribution without
|
||
the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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|
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If results obtained with this code are published,
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the appropriate citations would be both of:
|
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|
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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||
P. Dahle, E. K. Dalskov, U. Ekstroem,
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||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
|
||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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||
P. Joergensen, J. Kauczor, S. Kirpekar,
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||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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||
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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||
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
|
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|
||
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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||
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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||
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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||
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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||
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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||
Ove Christiansen, Aarhus University, Denmark (CC module)
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||
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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||
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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||
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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||
Paal Dahle, University of Oslo, Norway (Parallelization)
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||
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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||
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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||
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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||
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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||
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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||
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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||
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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||
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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||
Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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||
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Anders Osted, Copenhagen University, Denmark (QM/MM)
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||
Martin J. Packer, University of Sheffield, UK (SOPPA)
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||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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||
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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||
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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||
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
|
||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
|
||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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||
--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 09:15:53 2019
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Host name : nazare014.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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|
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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||
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|
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Compilation information
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-----------------------
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||
|
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Who compiled | blondel-a
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||
Host | jaws.cluster
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||
System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
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||
|
||
|
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Content of the .dal input file
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||
----------------------------------
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||
**DALTON INPUT
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||
.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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||
**WAVE FUNCTIONS
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||
.CC
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||
*CC INP
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||
.CC2
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||
.CCSD
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||
.CC3
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||
.FREEZE
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||
2 0
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*CCEXCI
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||
.NCCEXCI
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||
3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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||
**END OF DALTON INPUT
|
||
|
||
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Content of the .mol file
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||
----------------------------
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BASIS
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||
cc-pVDZ
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||
N2/Scan
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Dalton Run w/o symmetry
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||
AtomTypes=1 Charge=0 Cartesian
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||
Charge=7.0 Atoms=2
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||
N 0.0000000 0.0000000000 0.000
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||
N 0.00000000 0.0000000000 3.300
|
||
|
||
|
||
*******************************************************************
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||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
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Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
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||
"Old" integral transformation used (limited to max 255 basis functions)
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||
Wave function sections will be executed (SIRIUS module)
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||
--------------------------------------------------------------------------------
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|
||
|
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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|
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|
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SYMADD: Requested addition of symmetry
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--------------------------------------
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|
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Symmetry test threshold: 5.00E-06
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|
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
|
||
|
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Symmetry class found: D(oo,h)
|
||
|
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Symmetry Independent Centres
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||
----------------------------
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||
7 : 0.00000000 0.00000000 1.65000000 Isotope 1
|
||
|
||
The following elements were found: X Y Z
|
||
|
||
|
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SYMGRP: Point group information
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||
-------------------------------
|
||
|
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@ Full point group is: D(oo,h)
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||
@ Represented as: D2h
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||
|
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
|
||
|
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* The point group was generated by:
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||
|
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Reflection in the yz-plane
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||
Reflection in the xz-plane
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Reflection in the xy-plane
|
||
|
||
* Group multiplication table
|
||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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||
-----+----------------------------------------
|
||
E | E C2z C2y C2x i Oxy Oxz Oyz
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||
C2z | C2z E C2x C2y Oxy i Oyz Oxz
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||
C2y | C2y C2x E C2z Oxz Oyz i Oxy
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||
C2x | C2x C2y C2z E Oyz Oxz Oxy i
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||
i | i Oxy Oxz Oyz E C2z C2y C2x
|
||
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
|
||
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
|
||
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z C2y C2x i Oxy Oxz Oyz
|
||
-----+----------------------------------------
|
||
Ag | 1 1 1 1 1 1 1 1
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||
B3u | 1 -1 -1 1 -1 1 1 -1
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||
B2u | 1 -1 1 -1 -1 1 -1 1
|
||
B1g | 1 1 -1 -1 1 1 -1 -1
|
||
B1u | 1 1 -1 -1 -1 -1 1 1
|
||
B2g | 1 -1 1 -1 1 -1 1 -1
|
||
B3g | 1 -1 -1 1 1 -1 -1 1
|
||
Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| Ag B3u B2u B1g B1u B2g B3g Au
|
||
-----+----------------------------------------
|
||
Ag | Ag B3u B2u B1g B1u B2g B3g Au
|
||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
|
||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 54 30
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.6500000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.6500000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 N x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 N y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 N z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 N x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 N y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
N _1 N _2
|
||
------ ------
|
||
N _1: 0.000000
|
||
N _2: 1.746285 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 21.351261 0.000000 1.000000 0.000000
|
||
IC 21.351261 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 23669.75 MHz ( 0.789538 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 14.848484848485 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N pz 11 - 12
|
||
5 N pz 17 - 18
|
||
6 N dxx 19 + 20
|
||
7 N dyy 25 + 26
|
||
8 N dzz 29 + 30
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
9 N px 7 + 8
|
||
10 N px 13 + 14
|
||
11 N dxz 23 - 24
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
12 N py 9 + 10
|
||
13 N py 15 + 16
|
||
14 N dyz 27 - 28
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
15 N dxy 21 + 22
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
16 N s 1 - 2
|
||
17 N s 3 - 4
|
||
18 N s 5 - 6
|
||
19 N pz 11 + 12
|
||
20 N pz 17 + 18
|
||
21 N dxx 19 - 20
|
||
22 N dyy 25 - 26
|
||
23 N dzz 29 - 30
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
24 N px 7 - 8
|
||
25 N px 13 - 14
|
||
26 N dxz 23 + 24
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
27 N py 9 - 10
|
||
28 N py 15 - 16
|
||
29 N dyz 27 + 28
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
30 N dxy 21 - 22
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
|
||
HERMIT - Megabytes written: 0.179
|
||
|
||
Total CPU time used in HERMIT: 0.06 seconds
|
||
Total wall time used in HERMIT: 0.04 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-15.668557 -1.133329 -0.547862
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.565228
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.565228
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.669023 -0.884618 -0.374211
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.452172
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.452172
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:15:53 2019
|
||
Host name : nazare014.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
|
||
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -108.416539978 1.18D+00 -1.08D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012014
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.485509511 1.55D-01 -6.90D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012686
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.487943584 5.11D-02 -2.43D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012735
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.488261639 7.84D-03 -3.18D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012338
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.488268718 1.78D-03 -7.08D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012383
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.488269100 2.73D-04 -3.82D-07 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012364
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.488269107 2.17D-05 -7.46D-09 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012366
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.488269107 1.40D-06 -5.43D-11 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012366
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.488269107 2.35D-07 -1.71D-13 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.488269107330 2.35D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 14
|
||
Orbital occupations : 3 1 1 0 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -15.81239058 -1.14828007 -0.52486830 0.84288916 1.06725169
|
||
1.85129626 1.94520148 3.65081289
|
||
|
||
2 B3u -0.43536271 0.89860650 1.78249598
|
||
|
||
3 B2u -0.43536271 0.89860650 1.78249598
|
||
|
||
4 B1g 1.94520148
|
||
|
||
5 B1u -15.81193599 -0.93354585 0.14104703 0.85754738 1.25850410
|
||
2.03740095 2.90959456 3.98070228
|
||
|
||
6 B2g -0.04417415 0.99416675 2.30627164
|
||
|
||
7 B3g -0.04417415 0.99416675 2.30627164
|
||
|
||
8 Au 2.03740095
|
||
|
||
E(LUMO) : -0.04417415 au (symmetry 7)
|
||
- E(HOMO) : -0.43536271 au (symmetry 3)
|
||
------------------------------------------
|
||
gap : 0.39118856 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.026 0.006
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.488269107330
|
||
@ Nuclear repulsion: 14.848484848485
|
||
@ Electronic energy: -123.336753955814
|
||
|
||
@ Final gradient norm: 0.000000234801
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:15:53 2019
|
||
Host name : nazare014.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7069 0.0037 0.0066 -0.3867 0.1306 0.0833 0.0000
|
||
2 N :s -0.0004 0.6890 0.1917 -1.6770 0.5391 0.5100 0.0000
|
||
3 N :s 0.0017 -0.0633 0.0501 2.1956 -0.5578 -0.3417 -0.0000
|
||
4 N :pz -0.0013 -0.0975 0.6457 -0.2925 -0.9969 -0.3951 -0.0000
|
||
5 N :pz 0.0008 0.0113 -0.0087 0.3992 1.1354 0.3384 0.0000
|
||
6 N :dxx -0.0004 -0.0034 0.0030 -0.1046 -0.0037 0.1566 -0.3515
|
||
7 N :dyy -0.0004 -0.0034 0.0030 -0.1046 -0.0037 0.1566 0.3515
|
||
8 N :dzz -0.0004 0.0094 -0.0205 -0.1381 0.1544 -0.3806 0.0000
|
||
|
||
Orbital 8
|
||
1 N :s 0.1966
|
||
2 N :s 2.0959
|
||
3 N :s -0.2334
|
||
4 N :pz 0.0557
|
||
5 N :pz -0.0619
|
||
6 N :dxx -0.5698
|
||
7 N :dyy -0.5698
|
||
8 N :dzz -0.4689
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.6053 -1.0593 -0.0277
|
||
2 N :px 0.0670 1.1256 0.1036
|
||
3 N :dxz -0.0227 -0.0087 0.6796
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.6053 -1.0593 -0.0277
|
||
2 N :py 0.0670 1.1256 0.1036
|
||
3 N :dyz -0.0227 -0.0087 0.6796
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.7030
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7071 0.0118 -0.0057 -0.1569 0.5366 -0.0000 -0.2815
|
||
2 N :s -0.0003 0.7672 -0.3055 -0.7389 2.0761 -0.0000 -0.8918
|
||
3 N :s 0.0002 -0.0281 -0.1975 0.6548 -3.6329 0.0000 2.0683
|
||
4 N :pz -0.0009 0.1406 0.7012 -0.8972 -0.4361 0.0000 0.0821
|
||
5 N :pz 0.0014 -0.0208 0.3079 1.3495 1.5108 -0.0000 -1.0851
|
||
6 N :dxx -0.0003 -0.0007 -0.0041 -0.0426 0.0947 -0.3556 -0.3285
|
||
7 N :dyy -0.0003 -0.0007 -0.0041 -0.0426 0.0947 0.3556 -0.3285
|
||
8 N :dzz -0.0004 -0.0043 0.0117 -0.0671 0.1501 -0.0000 0.4569
|
||
|
||
Orbital 8
|
||
1 N :s 0.1225
|
||
2 N :s 1.8929
|
||
3 N :s 0.5843
|
||
4 N :pz 0.0833
|
||
5 N :pz -0.4081
|
||
6 N :dxx -0.5832
|
||
7 N :dyy -0.5832
|
||
8 N :dzz -0.5857
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.6633 -1.0429 0.1186
|
||
2 N :px 0.1214 1.3789 -0.2627
|
||
3 N :dxz 0.0084 0.0391 0.7504
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.6633 -1.0429 0.1186
|
||
2 N :py 0.1214 1.3789 -0.2627
|
||
3 N :dyz 0.0084 0.0391 0.7504
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.7113
|
||
|
||
Total CPU time used in SIRIUS : 0.05 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:15:53 2019
|
||
Host name : nazare014.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.8124
|
||
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.8119
|
||
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 20
|
||
Number of t2 amplitudes : 981
|
||
Total number of amplitudes in ccsd : 1001
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.1284983239893904
|
||
Iter. 1: Coupled cluster CC2 energy : -109.1244117109994392
|
||
Iter. 2: Coupled cluster CC2 energy : -109.1721482526766351
|
||
Iter. 3: Coupled cluster CC2 energy : -109.1884643008475422
|
||
Iter. 4: Coupled cluster CC2 energy : -109.1891501030039535
|
||
Iter. 5: Coupled cluster CC2 energy : -109.1894288052699551
|
||
Iter. 6: Coupled cluster CC2 energy : -109.1893951648647345
|
||
Iter. 7: Coupled cluster CC2 energy : -109.1893961285908432
|
||
Iter. 8: Coupled cluster CC2 energy : -109.1893990261609844
|
||
Iter. 9: Coupled cluster CC2 energy : -109.1893982360412139
|
||
Iter. 10: Coupled cluster CC2 energy : -109.1893984974084475
|
||
Iter. 11: Coupled cluster CC2 energy : -109.1893984330451843
|
||
Iter. 12: Coupled cluster CC2 energy : -109.1893984308243404
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.189398430824
|
||
Final 2-norm of the CC vector function: 8.28673246D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.4882691073
|
||
|
||
Total MP2 energy: -109.1284983240
|
||
|
||
Total CC2 energy: -109.1893984308
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1001
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.576
|
||
Start vector guessed from diagonal
|
||
... selected element no.962
|
||
Start vector guessed from diagonal
|
||
... selected element no.974
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5843285040 15.9003874260
|
||
2 0.6936387687 18.8748710381
|
||
3 0.7281997163 19.8153222629
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.605069926867003
|
||
@@ 1 2 -108.495759662121088
|
||
@@ 1 3 -108.461198714485846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9004 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.8589 %
|
||
|
||
Double Excitation Contribution : 21.1411 %
|
||
|
||
||T1||/||T2|| : 1.9314
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.877142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 7 1 | 442 | 0.123839 |
|
||
| 5 5 1 1 | 1 1 2 2 | 7 7 | 448 | 0.138468 |
|
||
| 6 5 2 1 | 1 1 1 1 | 13 1 | 499 | 0.145426 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.217761 |
|
||
| 7 5 3 1 | 1 1 1 1 | 16 1 | 541 | 0.145426 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.217759 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.177605
|
||
|
||
Printed all double excitations greater than 0.091959
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8749 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.1341 %
|
||
|
||
Double Excitation Contribution : 76.8659 %
|
||
|
||
||T1||/||T2|| : 0.5486
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.319706 |
|
||
| 3 3 | 1 1 | 13 | | 0.319705 |
|
||
| 5 5 | 1 1 | 15 | | -0.127846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.384036 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.665416 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.384036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.096196
|
||
|
||
Printed all double excitations greater than 0.175346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.2871 %
|
||
|
||
Double Excitation Contribution : 79.7129 %
|
||
|
||
||T1||/||T2|| : 0.5045
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.316210 |
|
||
| 3 3 | 1 1 | 13 | | 0.316212 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.618043 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.618047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
Printed all single excitations greater than 0.090082
|
||
|
||
Printed all double excitations greater than 0.178564
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1982
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.573
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5306863822 14.4407110415
|
||
2 0.7363661078 20.0375410784
|
||
3 0.7374173532 20.0661469213
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.658712048607882
|
||
@@ 1 2 -108.453032323028793
|
||
@@ 1 3 -108.451981077613553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4407 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9769 %
|
||
|
||
Double Excitation Contribution (+/-): 1.9925 % / 4.0306 %
|
||
|
||
||T1||/||T2|| : 3.9500
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.961014 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 1 | 13 1 | (+) 499 | 0.050335 |
|
||
| 6 5 2 1 | 1 1 1 1 | 13 1 | (-) 499 | 0.074923 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.077446 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.097769 |
|
||
| 7 5 3 1 | 1 1 1 1 | 16 1 | (+) 541 | 0.050335 |
|
||
| 7 5 3 1 | 1 1 1 1 | 16 1 | (-) 541 | 0.074923 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.077446 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.097769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.193883
|
||
|
||
|
||
Printed all double excitations greater than 0.049084
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.0878 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6677 % / 66.2445 %
|
||
|
||
||T1||/||T2|| : 0.7032
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.403863 |
|
||
| 3 3 | 1 1 | 13 | | -0.403863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.804441 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.115044
|
||
|
||
|
||
Printed all double excitations greater than 0.163600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0661 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.3862 %
|
||
|
||
Double Excitation Contribution (+/-): 62.7161 % / 0.8976 %
|
||
|
||
||T1||/||T2|| : 0.7563
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.419021 |
|
||
| 3 3 | 1 1 | 13 | | 0.419021 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.785709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.120642
|
||
|
||
|
||
Printed all double excitations greater than 0.159516
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.743
|
||
Start vector guessed from diagonal
|
||
... selected element no.449
|
||
Start vector guessed from diagonal
|
||
... selected element no.788
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4685742696 12.7505544801
|
||
2 0.8487286680 23.0950818747
|
||
3 0.8715336728 23.7156376219
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.720824161256644
|
||
@@ 2 2 -108.340669762835063
|
||
@@ 2 3 -108.317864758044152
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7506 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.7229 %
|
||
|
||
Double Excitation Contribution : 27.2771 %
|
||
|
||
||T1||/||T2|| : 1.6328
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | -0.838157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 2 1 1 | 1 2 | 367 | -0.150584 |
|
||
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | -0.151722 |
|
||
| 5 5 2 1 | 1 1 1 1 | 7 1 | 358 | -0.108280 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.292357 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.243312 |
|
||
| 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | -0.199077 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.170555
|
||
|
||
Printed all double excitations greater than 0.104455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 45.3272 %
|
||
|
||
Double Excitation Contribution : 54.6728 %
|
||
|
||
||T1||/||T2|| : 0.9105
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.556382 |
|
||
| 6 5 | 1 1 | 11 | | -0.374815 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.440676 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.460014 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.173038 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.192376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9606
|
||
|
||
Printed all single excitations greater than 0.134651
|
||
|
||
Printed all double excitations greater than 0.147882
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0302 %
|
||
|
||
Double Excitation Contribution : 99.9698 %
|
||
|
||
||T1||/||T2|| : 0.0174
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 4 1 | 8 | | -0.012281 |
|
||
| 4 3 | 1 1 | 10 | | -0.012279 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.499770 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.499811 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.500185 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.499898 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
Printed all single excitations greater than 0.003473
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.449
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4123916636 11.2217480025
|
||
2 0.8162944186 22.2125010525
|
||
3 0.8715264897 23.7154421612
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.777006767251649
|
||
@@ 2 2 -108.373104012243076
|
||
@@ 2 3 -108.317871941094396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6925 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5806 % / 4.7270 %
|
||
|
||
||T1||/||T2|| : 3.8541
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | -0.960540 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 2 1 1 | 1 2 | (+) 367 | -0.053622 |
|
||
| 6 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | 0.079804 |
|
||
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.073165 |
|
||
| 5 5 2 1 | 1 1 1 1 | 7 1 | (-) 358 | 0.058307 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.091180 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.089215 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.112195 |
|
||
| 8 5 3 1 | 1 1 1 1 | 13 1 | (-) 364 | 0.054742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.193590
|
||
|
||
|
||
Printed all double excitations greater than 0.050230
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 62.9288 %
|
||
|
||
Double Excitation Contribution (+/-): 8.9815 % / 28.0897 %
|
||
|
||
||T1||/||T2|| : 1.3029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | -0.708042 |
|
||
| 6 5 | 1 1 | 11 | | 0.339876 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.423843 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.291535 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.270842 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.158655
|
||
|
||
|
||
Printed all double excitations greater than 0.121772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1255 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0003 % / 99.8742 %
|
||
|
||
||T1||/||T2|| : 0.0355
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 4 1 | 8 | | -0.025036 |
|
||
| 4 3 | 1 1 | 10 | | -0.025072 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.499797 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.500082 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.498706 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.500142 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.007086
|
||
|
||
|
||
Printed all double excitations greater than 0.199874
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.449
|
||
Start vector guessed from diagonal
|
||
... selected element no.743
|
||
Start vector guessed from diagonal
|
||
... selected element no.446
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4685740617 12.7505488231
|
||
2 0.8487285185 23.0950778063
|
||
3 0.8715336727 23.7156376191
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.720824369147195
|
||
@@ 3 2 -108.340669912344552
|
||
@@ 3 3 -108.317864758150023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7505 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.7228 %
|
||
|
||
Double Excitation Contribution : 27.2772 %
|
||
|
||
||T1||/||T2|| : 1.6328
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | -0.838156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | -0.199078 |
|
||
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | -0.151723 |
|
||
| 8 5 2 1 | 1 1 1 1 | 7 1 | 358 | -0.108279 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.243312 |
|
||
| 5 5 3 1 | 6 1 1 1 | 13 1 | 364 | -0.150586 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.292357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.170555
|
||
|
||
Printed all double excitations greater than 0.104455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 45.3270 %
|
||
|
||
Double Excitation Contribution : 54.6730 %
|
||
|
||
||T1||/||T2|| : 0.9105
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.556381 |
|
||
| 7 5 | 1 1 | 11 | | -0.374814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.460016 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.440679 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.192373 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.173036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9606
|
||
|
||
Printed all single excitations greater than 0.134651
|
||
|
||
Printed all double excitations greater than 0.147882
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0302 %
|
||
|
||
Double Excitation Contribution : 99.9698 %
|
||
|
||
||T1||/||T2|| : 0.0174
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 4 1 | 9 | | 0.012286 |
|
||
| 4 2 | 1 1 | 5 | | -0.012278 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.499738 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.499680 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.499881 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.500365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
Printed all single excitations greater than 0.003474
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.743
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4123922056 11.2217627511
|
||
2 0.8162944955 22.2125031455
|
||
3 0.8715263929 23.7154395258
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.777006225249295
|
||
@@ 3 2 -108.373103935326199
|
||
@@ 3 3 -108.317872037944383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6925 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5806 % / 4.7269 %
|
||
|
||
||T1||/||T2|| : 3.8541
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.960540 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 2 1 1 | 1 2 | (-) 367 | -0.054741 |
|
||
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | -0.073165 |
|
||
| 8 5 2 1 | 1 1 1 1 | 7 1 | (-) 358 | -0.058312 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.112195 |
|
||
| 5 5 3 1 | 6 1 1 1 | 13 1 | (-) 364 | -0.079798 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.091181 |
|
||
| 7 6 2 1 | 2 1 1 2 | 4 4 | (+) 727 | -0.053620 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.089215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.193590
|
||
|
||
|
||
Printed all double excitations greater than 0.050229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 62.9288 %
|
||
|
||
Double Excitation Contribution (+/-): 8.9815 % / 28.0897 %
|
||
|
||
||T1||/||T2|| : 1.3029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | -0.708043 |
|
||
| 7 5 | 1 1 | 11 | | 0.339876 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.270842 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.423843 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.291535 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.158655
|
||
|
||
|
||
Printed all double excitations greater than 0.121772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1256 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0003 % / 99.8741 %
|
||
|
||
||T1||/||T2|| : 0.0355
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 4 1 | 9 | | -0.025066 |
|
||
| 4 2 | 1 1 | 5 | | 0.025050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.499511 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.499605 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.499401 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.500210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.007088
|
||
|
||
|
||
Printed all double excitations greater than 0.199874
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 748
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.603
|
||
Start vector guessed from diagonal
|
||
... selected element no.672
|
||
Start vector guessed from diagonal
|
||
... selected element no.600
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7281998423 19.8153256915
|
||
2 0.7338653378 19.9694916654
|
||
3 0.7823767612 21.2895546463
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.461198588484976
|
||
@@ 4 2 -108.455533093020478
|
||
@@ 4 3 -108.407021669612561
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.4762 %
|
||
|
||
Double Excitation Contribution : 88.5238 %
|
||
|
||
||T1||/||T2|| : 0.3601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.237819 |
|
||
| 3 2 | 1 1 | 3 | | 0.237841 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.433760 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.495975 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.495937 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.433722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
Printed all single excitations greater than 0.067753
|
||
|
||
Printed all double excitations greater than 0.188174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.7181 %
|
||
|
||
Double Excitation Contribution : 89.2819 %
|
||
|
||
||T1||/||T2|| : 0.3465
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.229788 |
|
||
| 3 2 | 1 1 | 3 | | 0.229792 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.468357 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.468357 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.468349 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.468350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
Printed all single excitations greater than 0.065477
|
||
|
||
Printed all double excitations greater than 0.188978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0005
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.536141 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.476080 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.461956 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.522013 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1489
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7331370844 19.9496748835
|
||
2 0.7363658944 20.0375352709
|
||
3 0.7823754881 21.2895200025
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.456261346374447
|
||
@@ 4 2 -108.453032536452000
|
||
@@ 4 3 -108.407022942747673
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 32.4403 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6523 % / 66.9073 %
|
||
|
||
||T1||/||T2|| : 0.6929
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.399812 |
|
||
| 3 2 | 1 1 | 3 | | -0.399840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.343726 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.458835 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.458806 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.343702 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.113913
|
||
|
||
|
||
Printed all double excitations greater than 0.164389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.0880 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6679 % / 66.2440 %
|
||
|
||
||T1||/||T2|| : 0.7032
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.403867 |
|
||
| 3 2 | 1 1 | 3 | | -0.403862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.371136 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.433298 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.433304 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.371141 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.115044
|
||
|
||
|
||
Printed all double excitations greater than 0.163599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2895 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0004 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.9996 %
|
||
|
||
||T1||/||T2|| : 0.0020
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.000533 |
|
||
| 2 3 | 2 1 | 6 | | -0.001328 |
|
||
| 3 2 | 1 1 | 3 | | 0.000534 |
|
||
| 3 2 | 2 1 | 4 | | 0.001333 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.561426 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.434289 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.430752 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.557353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.000405
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 936
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3110808877 8.4649415559
|
||
2 0.3561493417 9.6913165729
|
||
3 0.4653034715 12.6615515371
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.878317543111592
|
||
@@ 5 2 -108.833249089131769
|
||
@@ 5 3 -108.724094959329463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0595 %
|
||
|
||
Double Excitation Contribution : 2.9405 %
|
||
|
||
||T1||/||T2|| : 5.7452
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.694466 |
|
||
| 7 3 | 1 1 | 16 | | -0.694466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.038867 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.051123 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | 253 | -0.036893 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | 311 | 0.036893 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.051123 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.038867 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.052802 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.052802 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
Printed all single excitations greater than 0.197038
|
||
|
||
Printed all double excitations greater than 0.034296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6913 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5417 %
|
||
|
||
Double Excitation Contribution : 4.4583 %
|
||
|
||
||T1||/||T2|| : 4.6293
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.714388 |
|
||
| 6 2 | 1 1 | 13 | | -0.465660 |
|
||
| 7 3 | 1 1 | 16 | | -0.465660 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.081370 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.076961 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.076961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.195491
|
||
|
||
Printed all double excitations greater than 0.042229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7928 %
|
||
|
||
Double Excitation Contribution : 7.2072 %
|
||
|
||
||T1||/||T2|| : 3.5882
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.219244 |
|
||
| 5 1 | 1 2 | 7 | | 0.891699 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.131690 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.118665 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.118665 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9427
|
||
|
||
Printed all single excitations greater than 0.192658
|
||
|
||
Printed all double excitations greater than 0.053693
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1849
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1725171945 4.6944316613
|
||
2 0.2285590022 6.2194068225
|
||
3 0.3273200065 8.9068304557
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.016881236364341
|
||
@@ 5 2 -108.960839428661586
|
||
@@ 5 3 -108.862078424354550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3500 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2347 % / 0.4153 %
|
||
|
||
||T1||/||T2|| : 12.3628
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.690590 |
|
||
| 7 3 | 1 1 | 16 | | 0.690590 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.019251 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.017150 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.018965 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.017150 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.019251 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.018965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.199349
|
||
|
||
|
||
Printed all double excitations greater than 0.016125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3252 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1760 % / 0.4988 %
|
||
|
||
||T1||/||T2|| : 12.1322
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.700937 |
|
||
| 7 3 | 1 1 | 16 | | 0.700937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.020084 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.021475 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.017331 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.021475 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.020084 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.017331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.199324
|
||
|
||
|
||
Printed all double excitations greater than 0.016429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5899 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4698 % / 0.9403 %
|
||
|
||
||T1||/||T2|| : 8.3617
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.971751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.043616 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.043616 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.036210 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.036210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.198585
|
||
|
||
|
||
Printed all double excitations greater than 0.023749
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2667638698 7.2590141533
|
||
2 0.4163555933 11.3296120184
|
||
3 0.6512265377 17.7207755250
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.922634561065365
|
||
@@ 6 2 -108.773042837480901
|
||
@@ 6 3 -108.538171893127341
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7969 %
|
||
|
||
Double Excitation Contribution : 6.2031 %
|
||
|
||
||T1||/||T2|| : 3.8886
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.957604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.097076 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.130640 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.053375 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.056600 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.108928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.193698
|
||
|
||
Printed all double excitations greater than 0.049812
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3296 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1590 %
|
||
|
||
Double Excitation Contribution : 2.8410 %
|
||
|
||
||T1||/||T2|| : 5.8480
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.979174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.038598 |
|
||
| 6 2 2 1 | 3 2 1 2 | 15 4 | 84 | 0.033989 |
|
||
| 7 2 3 1 | 1 2 1 2 | 16 4 | 85 | 0.035321 |
|
||
| 5 1 1 2 | 1 4 1 1 | 1 8 | 162 | 0.037410 |
|
||
| 5 1 1 2 | 2 4 1 1 | 2 8 | 163 | 0.043557 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.042012 |
|
||
| 7 1 3 2 | 2 5 1 1 | 17 9 | 201 | 0.038048 |
|
||
| 7 1 3 2 | 3 5 1 1 | 18 9 | 202 | 0.037234 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.197139
|
||
|
||
Printed all double excitations greater than 0.033711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7208 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.6422 %
|
||
|
||
Double Excitation Contribution : 21.3578 %
|
||
|
||
||T1||/||T2|| : 1.9189
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | 0.834915 |
|
||
| 6 1 | 1 2 | 4 | | -0.253126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.134188 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.317324 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.224622 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.095232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.177361
|
||
|
||
Printed all double excitations greater than 0.092429
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2286253283 6.2212116474
|
||
2 0.3696249360 10.0580061467
|
||
3 0.6350525068 17.2806577572
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.960773102566009
|
||
@@ 6 2 -108.819773494838884
|
||
@@ 6 3 -108.554345923981842
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3148 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5292 % / 1.1560 %
|
||
|
||
||T1||/||T2|| : 7.6380
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.976014 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.036476 |
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.036422 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.041026 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.026122 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.032007 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.052779 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.041421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.198308
|
||
|
||
|
||
Printed all double excitations greater than 0.025963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0580 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1657 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1987 % / 0.6356 %
|
||
|
||
||T1||/||T2|| : 10.9021
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.984016 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 1 4 1 1 | 1 8 | (-) 162 | 0.018359 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.018571 |
|
||
| 7 1 3 2 | 2 5 1 1 | 17 9 | (+) 201 | 0.018716 |
|
||
| 7 1 3 2 | 2 5 1 1 | 17 9 | (-) 201 | 0.018736 |
|
||
| 7 1 3 2 | 3 5 1 1 | 18 9 | (-) 202 | 0.018362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.199164
|
||
|
||
|
||
Printed all double excitations greater than 0.018268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4012 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8959 % / 3.7029 %
|
||
|
||
||T1||/||T2|| : 4.5547
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | 0.937503 |
|
||
| 6 1 | 1 2 | 4 | | -0.223077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.077447 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.069466 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.120833 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.068295 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.049019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
|
||
Printed all single excitations greater than 0.195347
|
||
|
||
|
||
Printed all double excitations greater than 0.042890
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2667638698 7.2590141533
|
||
2 0.4163555933 11.3296120184
|
||
3 0.6512265377 17.7207755250
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.922634561065365
|
||
@@ 7 2 -108.773042837480901
|
||
@@ 7 3 -108.538171893127341
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7969 %
|
||
|
||
Double Excitation Contribution : 6.2031 %
|
||
|
||
||T1||/||T2|| : 3.8886
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.957604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.097076 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.108928 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.056600 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.053375 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.130640 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.193698
|
||
|
||
Printed all double excitations greater than 0.049812
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3296 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1590 %
|
||
|
||
Double Excitation Contribution : 2.8410 %
|
||
|
||
||T1||/||T2|| : 5.8480
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.979174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.038598 |
|
||
| 7 3 3 1 | 1 2 1 2 | 16 4 | 85 | 0.033989 |
|
||
| 7 3 3 1 | 2 2 1 2 | 17 4 | 86 | 0.035321 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 8 | 163 | 0.038048 |
|
||
| 5 1 1 3 | 3 3 1 1 | 3 8 | 164 | 0.037234 |
|
||
| 7 1 3 3 | 3 4 1 1 | 18 9 | 202 | 0.037410 |
|
||
| 1 1 5 3 | 1 4 1 1 | 19 9 | 203 | 0.043557 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.042012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.197139
|
||
|
||
Printed all double excitations greater than 0.033711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7208 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.6422 %
|
||
|
||
Double Excitation Contribution : 21.3578 %
|
||
|
||
||T1||/||T2|| : 1.9189
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | 0.834915 |
|
||
| 7 1 | 1 2 | 4 | | -0.253126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.134188 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.224622 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.317324 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.095232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.177361
|
||
|
||
Printed all double excitations greater than 0.092429
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2286253283 6.2212116474
|
||
2 0.3696249360 10.0580061467
|
||
3 0.6350525068 17.2806577572
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.960773102566009
|
||
@@ 7 2 -108.819773494838884
|
||
@@ 7 3 -108.554345923981842
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3148 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5292 % / 1.1560 %
|
||
|
||
||T1||/||T2|| : 7.6380
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.976014 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.036476 |
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.036422 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.041421 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.052779 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.032007 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.026122 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.041026 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.198308
|
||
|
||
|
||
Printed all double excitations greater than 0.025963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0580 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1657 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1987 % / 0.6356 %
|
||
|
||
||T1||/||T2|| : 10.9021
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.984016 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 8 | (-) 163 | 0.018736 |
|
||
| 5 1 1 3 | 3 3 1 1 | 3 8 | (-) 164 | 0.018362 |
|
||
| 7 1 3 3 | 3 4 1 1 | 18 9 | (-) 202 | 0.018359 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.018571 |
|
||
| 6 1 3 2 | 3 4 1 1 | 8 8 | (+) 775 | -0.018716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.199164
|
||
|
||
|
||
Printed all double excitations greater than 0.018268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4012 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8959 % / 3.7029 %
|
||
|
||
||T1||/||T2|| : 4.5547
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | 0.937503 |
|
||
| 7 1 | 1 2 | 4 | | -0.223077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.077447 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.068295 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.120833 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.069466 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.049019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
|
||
Printed all single excitations greater than 0.195347
|
||
|
||
|
||
Printed all double excitations greater than 0.042890
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 740
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no.220
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2771719986 7.5422337462
|
||
2 0.3110808458 8.4649404164
|
||
3 1.1090990541 30.1801204893
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.912226432222027
|
||
@@ 8 2 -108.878317584987272
|
||
@@ 8 3 -108.080299376675839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7209 %
|
||
|
||
Double Excitation Contribution : 2.2791 %
|
||
|
||
||T1||/||T2|| : 6.5480
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.696346 |
|
||
| 7 2 | 1 1 | 3 | | -0.696346 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.031335 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.031335 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.044129 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.041812 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.041812 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.044129 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.197708
|
||
|
||
Printed all double excitations greater than 0.030194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0594 %
|
||
|
||
Double Excitation Contribution : 2.9406 %
|
||
|
||
||T1||/||T2|| : 5.7451
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.694466 |
|
||
| 7 2 | 1 1 | 3 | | 0.694465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.040997 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.047024 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.047024 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.040997 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.052804 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.052804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.197037
|
||
|
||
Printed all double excitations greater than 0.034296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1801 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.1146 %
|
||
|
||
Double Excitation Contribution : 15.8854 %
|
||
|
||
||T1||/||T2|| : 2.3011
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 7 | | 0.645111 |
|
||
| 7 2 | 2 1 | 4 | | 0.645083 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.086149 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.086153 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.142602 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.165002 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.164994 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.142609 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.080883 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.080886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.183428
|
||
|
||
Printed all double excitations greater than 0.079713
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1471
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no.220
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2285576477 6.2193699652
|
||
2 0.2708681635 7.3706976670
|
||
3 1.1063147875 30.1043567408
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.960840783141279
|
||
@@ 8 2 -108.918530267332770
|
||
@@ 8 3 -108.083083643286997
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3251 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1760 % / 0.4988 %
|
||
|
||
||T1||/||T2|| : 12.1318
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.700937 |
|
||
| 7 2 | 1 1 | 3 | | 0.700937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.019303 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.022257 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.017331 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.022257 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.019303 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.017331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.199324
|
||
|
||
|
||
Printed all double excitations greater than 0.016430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0896 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2073 % / 0.7031 %
|
||
|
||
||T1||/||T2|| : 10.4327
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.701111 |
|
||
| 7 2 | 1 1 | 3 | | -0.701111 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.025188 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.025188 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.026001 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.026001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.199088
|
||
|
||
|
||
Printed all double excitations greater than 0.019083
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4762 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9629 % / 3.5609 %
|
||
|
||
||T1||/||T2|| : 4.5941
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 7 | | 0.686288 |
|
||
| 7 2 | 2 1 | 4 | | 0.686288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.045316 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.045316 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | -0.066786 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.078560 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | -0.044030 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.078560 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | -0.066786 |
|
||
| 6 1 1 3 | 3 1 2 1 | 6 6 | (+) 242 | 0.043608 |
|
||
| 7 1 1 2 | 1 3 2 1 | 4 7 | (+) 450 | 0.043608 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | 0.044030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.195424
|
||
|
||
|
||
Printed all double excitations greater than 0.042538
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 20
|
||
Number of t2 amplitudes : 981
|
||
Total number of amplitudes in ccsd : 1001
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.1893984308243404
|
||
Iter. 1: Coupled cluster CCSD energy : -108.7233177042903236
|
||
Iter. 2: Coupled cluster CCSD energy : -108.9360233686712434
|
||
Iter. 3: Coupled cluster CCSD energy : -108.9434438367056828
|
||
Iter. 4: Coupled cluster CCSD energy : -108.9581550835696078
|
||
Iter. 5: Coupled cluster CCSD energy : -108.9685188389153581
|
||
Iter. 6: Coupled cluster CCSD energy : -108.9718461661993985
|
||
Iter. 7: Coupled cluster CCSD energy : -108.9727710371950877
|
||
Iter. 8: Coupled cluster CCSD energy : -108.9731356730567171
|
||
Iter. 9: Coupled cluster CCSD energy : -108.9731778410958327
|
||
Iter. 10: Coupled cluster CCSD energy : -108.9731395124992304
|
||
Iter. 11: Coupled cluster CCSD energy : -108.9731534939691073
|
||
Iter. 12: Coupled cluster CCSD energy : -108.9731451308246193
|
||
Iter. 13: Coupled cluster CCSD energy : -108.9731394467583527
|
||
Iter. 14: Coupled cluster CCSD energy : -108.9731360191489102
|
||
Iter. 15: Coupled cluster CCSD energy : -108.9731339249531459
|
||
Iter. 16: Coupled cluster CCSD energy : -108.9731337492780909
|
||
Iter. 17: Coupled cluster CCSD energy : -108.9731335638832519
|
||
Iter. 18: Coupled cluster CCSD energy : -108.9731336714287124
|
||
Iter. 19: Coupled cluster CCSD energy : -108.9731335817968585
|
||
Iter. 20: Coupled cluster CCSD energy : -108.9731335654489328
|
||
Iter. 21: Coupled cluster CCSD energy : -108.9731335389036246
|
||
Iter. 22: Coupled cluster CCSD energy : -108.9731335329050665
|
||
|
||
CCSD energy converged to within 0.10D-07 is -108.973133532905
|
||
Final 2-norm of the CC vector function: 1.54025315D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.4882691073
|
||
|
||
Total RSTAR energy: -109.1893984308
|
||
|
||
Total CCSD energy: -108.9731335329
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1001
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1961168485 5.3366109147
|
||
2 0.2679931059 7.2924633702
|
||
3 0.3329389313 9.0597291770
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.777016684399484
|
||
@@ 1 2 -108.705140427007905
|
||
@@ 1 3 -108.640194601645391
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5566 %
|
||
|
||
Double Excitation Contribution : 99.4434 %
|
||
|
||
||T1||/||T2|| : 0.0748
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.049732 |
|
||
| 3 3 | 1 1 | 13 | | 0.049731 |
|
||
| 5 5 | 1 1 | 15 | | -0.018471 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.408685 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.223590 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.408685 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.714165 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9483
|
||
|
||
Printed all single excitations greater than 0.014921
|
||
|
||
Printed all double excitations greater than 0.199443
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2925 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.285952 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.571896 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.285948 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.285948 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.571895 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.285949 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0597 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0637 %
|
||
|
||
Double Excitation Contribution : 97.9363 %
|
||
|
||
||T1||/||T2|| : 0.1452
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.100144 |
|
||
| 3 3 | 1 1 | 13 | | 0.100144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.245538 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.245538 |
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.618265 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.618267 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9514
|
||
|
||
Printed all single excitations greater than 0.028731
|
||
|
||
Printed all double excitations greater than 0.197926
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1982
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1964085593 5.3445487700
|
||
2 0.3519070797 9.5758787512
|
||
3 0.3847836116 10.4704946922
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.776724973578624
|
||
@@ 1 2 -108.621226453230904
|
||
@@ 1 3 -108.588349921333844
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3445 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0751 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0431 % / 99.8818 %
|
||
|
||
||T1||/||T2|| : 0.0274
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.018907 |
|
||
| 3 3 | 1 1 | 13 | | 0.018907 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.979415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.005482
|
||
|
||
|
||
Printed all double excitations greater than 0.199925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.7565 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1504 % / 96.0931 %
|
||
|
||
||T1||/||T2|| : 0.1976
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | -0.188759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | 0.682955 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | 0.682955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.038763
|
||
|
||
|
||
Printed all double excitations greater than 0.196208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4705 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6294 %
|
||
|
||
Double Excitation Contribution (+/-): 16.0328 % / 82.3378 %
|
||
|
||
||T1||/||T2|| : 0.1287
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.089053 |
|
||
| 3 3 | 1 1 | 13 | | -0.089053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.274852 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.231326 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.274852 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.231326 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.839278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.025530
|
||
|
||
|
||
Printed all double excitations greater than 0.198364
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3104949523 8.4489974426
|
||
2 0.3502558061 9.5309453103
|
||
3 0.4025262610 10.9532967427
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.662638580593196
|
||
@@ 2 2 -108.622877726852565
|
||
@@ 2 3 -108.570607271905402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.1234 %
|
||
|
||
Double Excitation Contribution : 89.8766 %
|
||
|
||
||T1||/||T2|| : 0.3356
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | -0.073420 |
|
||
| 6 5 | 1 1 | 11 | | -0.307087 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.718294 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.205216 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.538703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.063635
|
||
|
||
Printed all double excitations greater than 0.189607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0044 %
|
||
|
||
Double Excitation Contribution : 99.9956 %
|
||
|
||
||T1||/||T2|| : 0.0067
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 4 1 | 8 | | -0.004707 |
|
||
| 4 3 | 1 1 | 10 | | -0.004707 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.473948 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.473948 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.473948 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.473948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9479
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4788 %
|
||
|
||
Double Excitation Contribution : 97.5212 %
|
||
|
||
||T1||/||T2|| : 0.1594
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | -0.152557 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.383254 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.822751 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.271718 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
Printed all single excitations greater than 0.031489
|
||
|
||
Printed all double excitations greater than 0.197506
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2605833287 7.0908330756
|
||
2 0.3279420938 8.9237583137
|
||
3 0.3371690648 9.1748369672
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.712550204219468
|
||
@@ 2 2 -108.645191439079412
|
||
@@ 2 3 -108.635964468060422
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0908 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9384 %
|
||
|
||
Double Excitation Contribution (+/-): 3.4159 % / 95.6457 %
|
||
|
||
||T1||/||T2|| : 0.0973
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.091044 |
|
||
| 6 5 | 1 1 | 11 | | 0.020375 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.214863 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.642263 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.652079 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9448
|
||
|
||
|
||
Printed all single excitations greater than 0.019374
|
||
|
||
|
||
Printed all double excitations greater than 0.199059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9238 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.9884 %
|
||
|
||
Double Excitation Contribution (+/-): 25.5685 % / 45.4432 %
|
||
|
||
||T1||/||T2|| : 0.6389
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | -0.532490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.232275 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.499010 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.514366 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.316578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.107682
|
||
|
||
|
||
Printed all double excitations greater than 0.168537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1748 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0844 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0885 % / 99.8271 %
|
||
|
||
||T1||/||T2|| : 0.0291
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 4 1 | 8 | | -0.020542 |
|
||
| 4 3 | 1 1 | 10 | | -0.020542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.486904 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.486904 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.486903 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.486905 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.005810
|
||
|
||
|
||
Printed all double excitations greater than 0.199916
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3104949523 8.4489974429
|
||
2 0.3502558058 9.5309453041
|
||
3 0.4025262610 10.9532967419
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.662638580582595
|
||
@@ 3 2 -108.622877727080692
|
||
@@ 3 3 -108.570607271933710
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.1234 %
|
||
|
||
Double Excitation Contribution : 89.8766 %
|
||
|
||
||T1||/||T2|| : 0.3356
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | -0.073420 |
|
||
| 7 5 | 1 1 | 11 | | -0.307087 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.205216 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.718294 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.538703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.063635
|
||
|
||
Printed all double excitations greater than 0.189607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0044 %
|
||
|
||
Double Excitation Contribution : 99.9956 %
|
||
|
||
||T1||/||T2|| : 0.0067
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 4 1 | 9 | | 0.004707 |
|
||
| 4 2 | 1 1 | 5 | | -0.004707 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.473948 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.473948 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.473948 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.473948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9479
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4788 %
|
||
|
||
Double Excitation Contribution : 97.5212 %
|
||
|
||
||T1||/||T2|| : 0.1594
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | -0.152557 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.383254 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.271718 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.822751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
Printed all single excitations greater than 0.031489
|
||
|
||
Printed all double excitations greater than 0.197506
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2605833289 7.0908330814
|
||
2 0.3279420933 8.9237582998
|
||
3 0.3371690646 9.1748369599
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.712550204003620
|
||
@@ 3 2 -108.645191439589198
|
||
@@ 3 3 -108.635964468327231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0908 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9384 %
|
||
|
||
Double Excitation Contribution (+/-): 3.4159 % / 95.6457 %
|
||
|
||
||T1||/||T2|| : 0.0973
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.091044 |
|
||
| 7 5 | 1 1 | 11 | | 0.020375 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.214863 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.642263 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.652079 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9448
|
||
|
||
|
||
Printed all single excitations greater than 0.019374
|
||
|
||
|
||
Printed all double excitations greater than 0.199059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9238 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.9884 %
|
||
|
||
Double Excitation Contribution (+/-): 25.5685 % / 45.4432 %
|
||
|
||
||T1||/||T2|| : 0.6389
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.532490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.514366 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.232275 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.499010 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.316578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.107682
|
||
|
||
|
||
Printed all double excitations greater than 0.168537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1748 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0844 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0885 % / 99.8271 %
|
||
|
||
||T1||/||T2|| : 0.0291
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 4 1 | 9 | | -0.020542 |
|
||
| 4 2 | 1 1 | 5 | | 0.020542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.486904 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.486904 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.486904 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.486904 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.005810
|
||
|
||
|
||
Printed all double excitations greater than 0.199916
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 748
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2679931547 7.2924646991
|
||
2 0.3329374552 9.0596890125
|
||
3 0.3439587875 9.3595947179
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.705140378172956
|
||
@@ 4 2 -108.640196077661074
|
||
@@ 4 3 -108.629174745446832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2925 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.496334 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.496329 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.496335 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.496326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0597 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1295 %
|
||
|
||
Double Excitation Contribution : 98.8705 %
|
||
|
||
||T1||/||T2|| : 0.1069
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.074087 |
|
||
| 3 2 | 1 1 | 3 | | 0.074087 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.232903 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.461457 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.453268 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.453267 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.461455 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9497
|
||
|
||
Printed all single excitations greater than 0.021255
|
||
|
||
Printed all double excitations greater than 0.198867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0188 %
|
||
|
||
Double Excitation Contribution : 99.9812 %
|
||
|
||
||T1||/||T2|| : 0.0137
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.009460 |
|
||
| 3 2 | 1 1 | 3 | | -0.009460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.486947 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.504438 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.504438 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.486947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
Printed all single excitations greater than 0.002739
|
||
|
||
Printed all double excitations greater than 0.199981
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1489
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1964087348 5.3445535441
|
||
2 0.2583209916 7.0292717532
|
||
3 0.3628330233 9.8731887997
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.776724798132420
|
||
@@ 4 2 -108.714812541257373
|
||
@@ 4 3 -108.610300509655048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0751 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0431 % / 99.8818 %
|
||
|
||
||T1||/||T2|| : 0.0274
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.018907 |
|
||
| 3 2 | 1 1 | 3 | | 0.018906 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.490137 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.489285 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.489286 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.490138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.005482
|
||
|
||
|
||
Printed all double excitations greater than 0.199925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2384 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0991 % / 99.6625 %
|
||
|
||
||T1||/||T2|| : 0.0489
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.034439 |
|
||
| 3 2 | 1 1 | 3 | | 0.034439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.489740 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.489639 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.489635 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.489737 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.009766
|
||
|
||
|
||
Printed all double excitations greater than 0.199761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2981 %
|
||
|
||
Double Excitation Contribution (+/-): 11.3043 % / 86.3977 %
|
||
|
||
||T1||/||T2|| : 0.1534
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.105388 |
|
||
| 3 2 | 1 1 | 3 | | -0.105387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.290191 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.405145 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | (+) 587 | 0.228931 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | -0.205292 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.411903 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.411882 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | (+) 656 | -0.228898 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.205341 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.405173 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.030319
|
||
|
||
|
||
Printed all double excitations greater than 0.197689
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 936
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2005030809 5.4559663692
|
||
2 0.2699952070 7.3469433122
|
||
3 0.5974701019 16.2579884981
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.772630452021005
|
||
@@ 5 2 -108.703138325915262
|
||
@@ 5 3 -108.375663430957033
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4560 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0219 %
|
||
|
||
Double Excitation Contribution : 4.9781 %
|
||
|
||
||T1||/||T2|| : 4.3690
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.686092 |
|
||
| 7 3 | 1 1 | 16 | | -0.686092 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.101567 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.101567 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.068189 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.068189 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.194958
|
||
|
||
Printed all double excitations greater than 0.044623
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9799 %
|
||
|
||
Double Excitation Contribution : 5.0201 %
|
||
|
||
||T1||/||T2|| : 4.3497
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.749450 |
|
||
| 6 2 | 1 1 | 13 | | -0.434797 |
|
||
| 7 3 | 1 1 | 16 | | -0.434797 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | 0.049345 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.087744 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.046248 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.058864 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.058864 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.046248 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.046708 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.046708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.194915
|
||
|
||
Printed all double excitations greater than 0.044811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2580 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.3083 %
|
||
|
||
Double Excitation Contribution : 17.6917 %
|
||
|
||
||T1||/||T2|| : 2.1569
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.453269 |
|
||
| 5 1 | 1 2 | 7 | | 0.531073 |
|
||
| 6 2 | 1 1 | 13 | | 0.380807 |
|
||
| 7 3 | 1 1 | 16 | | 0.380807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.186729 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.139054 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.139054 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.192459 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.192459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
Printed all single excitations greater than 0.181448
|
||
|
||
Printed all double excitations greater than 0.084123
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1849
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 -0.0016750851 -0.0455813830
|
||
2 0.1022449422 2.7822264051
|
||
3 0.2349456967 6.3931976227
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.974808617957777
|
||
@@ 5 2 -108.870888590728327
|
||
@@ 5 3 -108.738187836156342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : -0.0456 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5391 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1238 % / 0.3371 %
|
||
|
||
||T1||/||T2|| : 14.6961
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.690829 |
|
||
| 7 3 | 1 1 | 16 | | 0.690829 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.002719 |
|
||
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.004502 |
|
||
| 5 1 1 1 | 6 1 2 1 | 12 1 | (-) 12 | -0.006023 |
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.002892 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.002892 |
|
||
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.004502 |
|
||
| 6 1 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006023 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.006005 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.006005 |
|
||
| 6 1 2 1 | 2 3 1 2 | 14 8 | (-) 175 | 0.002764 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.010412 |
|
||
| 7 1 3 1 | 2 1 1 2 | 17 6 | (-) 132 | -0.004013 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.010412 |
|
||
| 1 1 5 1 | 1 1 1 2 | 19 6 | (-) 134 | -0.004013 |
|
||
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.004680 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.002771 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003596 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.006018 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.004263 |
|
||
| 7 2 3 2 | 2 1 1 1 | 17 11 | (+) 247 | 0.003254 |
|
||
| 7 2 3 2 | 3 1 1 1 | 18 11 | (+) 248 | 0.003590 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.005363 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.004752 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.003714 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003896 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003107 |
|
||
| 5 3 1 3 | 6 1 2 1 | 12 13 | (+) 288 | 0.004051 |
|
||
| 5 3 1 3 | 2 2 2 1 | 8 14 | (+) 307 | 0.003254 |
|
||
| 5 3 1 3 | 3 2 2 1 | 9 14 | (+) 308 | 0.003590 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.007514 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.004752 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.002919 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.005363 |
|
||
| 1 3 5 3 | 1 1 1 1 | 19 13 | (-) 295 | 0.006443 |
|
||
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.004680 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.002771 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003596 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.006018 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.004263 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.010555 |
|
||
| 5 5 1 5 | 3 2 1 1 | 3 16 | (+) 348 | 0.004051 |
|
||
| 5 5 1 5 | 1 2 2 1 | 7 16 | (+) 352 | -0.003716 |
|
||
| 5 5 1 5 | 4 2 2 1 | 10 16 | (-) 355 | 0.006443 |
|
||
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.005961 |
|
||
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.005961 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.003714 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003896 |
|
||
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003107 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.007905 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003703 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003972 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.003972 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.007225 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.011313 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011313 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.003505 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.002775 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003172 |
|
||
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.006273 |
|
||
| 6 1 1 2 | 1 2 2 1 | 4 6 | (+) 539 | 0.003097 |
|
||
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.009214 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.006412 |
|
||
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.004022 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.003848 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.012120 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.011721 |
|
||
| 2 1 5 2 | 1 5 1 1 | 14 9 | (+) 594 | 0.002829 |
|
||
| 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | -0.004774 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.012120 |
|
||
| 5 6 2 5 | 3 2 1 1 | 9 12 | (+) 634 | 0.003094 |
|
||
| 2 6 5 5 | 1 1 1 1 | 14 11 | (+) 624 | 0.007820 |
|
||
| 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.004382 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.007905 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011313 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003703 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003972 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.007225 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.011313 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.003505 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.002775 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.003972 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003172 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.006273 |
|
||
| 7 1 1 3 | 2 2 1 1 | 2 7 | (+) 747 | 0.003097 |
|
||
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.009214 |
|
||
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.004022 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.006412 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.012120 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.011721 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.003848 |
|
||
| 5 1 3 3 | 5 5 1 1 | 12 10 | (+) 802 | 0.002829 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.012120 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007820 |
|
||
| 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | -0.004774 |
|
||
| 5 7 3 5 | 3 2 1 1 | 10 12 | (+) 830 | 0.003094 |
|
||
| 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.004382 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.007514 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.002919 |
|
||
| 6 2 3 3 | 3 2 1 1 | 8 6 | (+) 903 | 0.003716 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.010555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
|
||
Printed all single excitations greater than 0.199539
|
||
|
||
|
||
Printed all double excitations greater than 0.002716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7822 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4191 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0666 % / 0.5143 %
|
||
|
||
||T1||/||T2|| : 13.0819
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.701267 |
|
||
| 7 3 | 1 1 | 16 | | 0.701267 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.024714 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.024714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.199418
|
||
|
||
|
||
Printed all double excitations greater than 0.015244
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3932 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1525 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1087 % / 0.7387 %
|
||
|
||
||T1||/||T2|| : 10.8166
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.971604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.029590 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.029590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.199151
|
||
|
||
|
||
Printed all double excitations greater than 0.018412
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1861756439 5.0660969775
|
||
2 0.3024421436 8.2298693708
|
||
3 0.5427572356 14.7691756705
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.786957888974271
|
||
@@ 6 2 -108.670691389304167
|
||
@@ 6 3 -108.430376297310985
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0661 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4165 %
|
||
|
||
Double Excitation Contribution : 5.5835 %
|
||
|
||
||T1||/||T2|| : 4.1121
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.965535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.073482 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.121537 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.054350 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.063337 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.056776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.194336
|
||
|
||
Printed all double excitations greater than 0.047259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2299 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9749 %
|
||
|
||
Double Excitation Contribution : 4.0251 %
|
||
|
||
||T1||/||T2|| : 4.8831
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.972650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.048064 |
|
||
| 5 1 1 2 | 2 4 1 1 | 2 8 | 163 | 0.040902 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.054469 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | 0.059993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.195934
|
||
|
||
Printed all double excitations greater than 0.040125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 51.4461 %
|
||
|
||
Double Excitation Contribution : 48.5539 %
|
||
|
||
||T1||/||T2|| : 1.0294
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | 0.695092 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.520817 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.190679 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.339464 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9518
|
||
|
||
Printed all single excitations greater than 0.143452
|
||
|
||
Printed all double excitations greater than 0.139361
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1355304915 3.6879722766
|
||
2 0.2486889172 6.7671696750
|
||
3 0.5677396786 15.4489825251
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.837603041397273
|
||
@@ 6 2 -108.724444615695035
|
||
@@ 6 3 -108.405393854325993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6880 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9908 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1062 % / 0.9030 %
|
||
|
||
||T1||/||T2|| : 9.9037
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.981015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022331 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.026771 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.029935 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.036800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.198988
|
||
|
||
|
||
Printed all double excitations greater than 0.020092
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7672 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1257 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0805 % / 0.7937 %
|
||
|
||
||T1||/||T2|| : 10.6481
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.981225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.024079 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.022084 |
|
||
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.022890 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.199124
|
||
|
||
|
||
Printed all double excitations greater than 0.018700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.0070 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1223 % / 12.8708 %
|
||
|
||
||T1||/||T2|| : 2.5877
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | 0.918705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.081876 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.101212 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.133441 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | -0.097985 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.259075 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.186555
|
||
|
||
|
||
Printed all double excitations greater than 0.072092
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1861756439 5.0660969775
|
||
2 0.3024421436 8.2298693708
|
||
3 0.5427572356 14.7691756705
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.786957888974271
|
||
@@ 7 2 -108.670691389304181
|
||
@@ 7 3 -108.430376297310985
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0661 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4165 %
|
||
|
||
Double Excitation Contribution : 5.5835 %
|
||
|
||
||T1||/||T2|| : 4.1121
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.965535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.073482 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.063337 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.054350 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.121537 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.056776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.194336
|
||
|
||
Printed all double excitations greater than 0.047259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2299 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9749 %
|
||
|
||
Double Excitation Contribution : 4.0251 %
|
||
|
||
||T1||/||T2|| : 4.8831
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.972650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.048064 |
|
||
| 1 1 5 3 | 1 4 1 1 | 19 9 | 203 | 0.040902 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.054469 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | 0.059993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.195934
|
||
|
||
Printed all double excitations greater than 0.040125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 51.4461 %
|
||
|
||
Double Excitation Contribution : 48.5539 %
|
||
|
||
||T1||/||T2|| : 1.0294
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | 0.695092 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.190679 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.520817 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.339464 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9518
|
||
|
||
Printed all single excitations greater than 0.143452
|
||
|
||
Printed all double excitations greater than 0.139361
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1355304915 3.6879722766
|
||
2 0.2486889172 6.7671696750
|
||
3 0.5677396786 15.4489825251
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.837603041397273
|
||
@@ 7 2 -108.724444615695035
|
||
@@ 7 3 -108.405393854325993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6880 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9908 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1062 % / 0.9030 %
|
||
|
||
||T1||/||T2|| : 9.9037
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.981015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022331 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.036800 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.029935 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.026771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.198988
|
||
|
||
|
||
Printed all double excitations greater than 0.020092
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7672 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1257 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0805 % / 0.7937 %
|
||
|
||
||T1||/||T2|| : 10.6481
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.981225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.024079 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.022084 |
|
||
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.022890 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.199124
|
||
|
||
|
||
Printed all double excitations greater than 0.018700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.0070 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1223 % / 12.8708 %
|
||
|
||
||T1||/||T2|| : 2.5877
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | 0.918705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.081876 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.133441 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.101212 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | -0.097985 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.259075 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.186555
|
||
|
||
|
||
Printed all double excitations greater than 0.072092
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 740
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1773723730 4.8265477894
|
||
2 0.2005026125 5.4559536244
|
||
3 0.8794787757 23.9318348709
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.795761159924822
|
||
@@ 8 2 -108.772630920384344
|
||
@@ 8 3 -108.093654757175827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8265 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7405 %
|
||
|
||
Double Excitation Contribution : 3.2595 %
|
||
|
||
||T1||/||T2|| : 5.4479
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.692216 |
|
||
| 7 2 | 1 1 | 3 | | -0.692216 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.049272 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.044265 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.044265 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.049272 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.036749 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.041756 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.041756 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.036749 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
Printed all single excitations greater than 0.196713
|
||
|
||
Printed all double excitations greater than 0.036108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4560 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0218 %
|
||
|
||
Double Excitation Contribution : 4.9782 %
|
||
|
||
||T1||/||T2|| : 4.3689
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.686092 |
|
||
| 7 2 | 1 1 | 3 | | 0.686092 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.052204 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.055611 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.055611 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.052204 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.068191 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.068191 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.052557 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.052557 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.194958
|
||
|
||
Printed all double excitations greater than 0.044624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5373 %
|
||
|
||
Double Excitation Contribution : 99.4627 %
|
||
|
||
||T1||/||T2|| : 0.0735
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 8 1 | 1 2 | 2 | | 0.066921 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.644666 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.644707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9142
|
||
|
||
Printed all single excitations greater than 0.014660
|
||
|
||
Printed all double excitations greater than 0.199462
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1471
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1022444139 2.7822120294
|
||
2 0.1449314646 3.9437857665
|
||
3 0.7136611920 19.4197088915
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.870889119024781
|
||
@@ 8 2 -108.828202068337475
|
||
@@ 8 3 -108.259472340894405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7822 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4190 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0666 % / 0.5144 %
|
||
|
||
||T1||/||T2|| : 13.0817
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.701267 |
|
||
| 7 2 | 1 1 | 3 | | 0.701267 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.017284 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.017284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.199418
|
||
|
||
|
||
Printed all double excitations greater than 0.015244
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9438 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0087 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0790 % / 0.9124 %
|
||
|
||
||T1||/||T2|| : 9.9938
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.700511 |
|
||
| 7 2 | 1 1 | 3 | | -0.700511 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.022332 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.022332 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.032985 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.032985 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.020363 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.020363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.199006
|
||
|
||
|
||
Printed all double excitations greater than 0.019913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5462 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6904 % / 97.7635 %
|
||
|
||
||T1||/||T2|| : 0.1253
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 9 | | 0.032927 |
|
||
| 8 1 | 1 2 | 2 | | -0.116947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.681005 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.681005 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
|
||
Printed all single excitations greater than 0.024869
|
||
|
||
|
||
Printed all double excitations greater than 0.198448
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 20
|
||
Number of t2 amplitudes : 981
|
||
Total number of amplitudes in ccsd : 1001
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -108.9731335329050665
|
||
Iter. 1: Coupled cluster CC3 energy : -109.0518365106745904
|
||
Iter. 2: Coupled cluster CC3 energy : -109.0210684850451202
|
||
Iter. 3: Coupled cluster CC3 energy : -109.0235186512478265
|
||
Iter. 4: Coupled cluster CC3 energy : -109.0266692774005435
|
||
Iter. 5: Coupled cluster CC3 energy : -109.0283127869140998
|
||
Iter. 6: Coupled cluster CC3 energy : -109.0301190242727927
|
||
Iter. 7: Coupled cluster CC3 energy : -109.0307562510726456
|
||
Iter. 8: Coupled cluster CC3 energy : -109.0308358335691707
|
||
Iter. 9: Coupled cluster CC3 energy : -109.0308370854344133
|
||
Iter. 10: Coupled cluster CC3 energy : -109.0308375889748191
|
||
Iter. 11: Coupled cluster CC3 energy : -109.0308395534775201
|
||
Iter. 12: Coupled cluster CC3 energy : -109.0308393533398288
|
||
Iter. 13: Coupled cluster CC3 energy : -109.0308399927361336
|
||
Iter. 14: Coupled cluster CC3 energy : -109.0308407852712946
|
||
Iter. 15: Coupled cluster CC3 energy : -109.0308411732034131
|
||
Iter. 16: Coupled cluster CC3 energy : -109.0308413653356325
|
||
Iter. 17: Coupled cluster CC3 energy : -109.0308413905900977
|
||
Iter. 18: Coupled cluster CC3 energy : -109.0308413756817174
|
||
Iter. 19: Coupled cluster CC3 energy : -109.0308413867695236
|
||
Iter. 20: Coupled cluster CC3 energy : -109.0308413880444789
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.030841388044
|
||
Final 2-norm of the CC vector function: 8.15264818D-09
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.4882691073
|
||
|
||
Total RSTAR energy: -108.9731335329
|
||
|
||
Total CC3 energy: -109.0308413880
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1001
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.332939
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1538270499 4.1858469576
|
||
2 0.2376149050 6.4658304732
|
||
3 0.2874559591 7.8220745464
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.877014338112787
|
||
@@ 1 2 -108.793226483071749
|
||
@@ 1 3 -108.743385428948287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1858 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4161 %
|
||
|
||
Double Excitation Contribution : 99.5839 %
|
||
|
||
||T1||/||T2|| : 0.0646
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.043771 |
|
||
| 3 3 | 1 1 | 13 | | 0.043771 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.410553 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.241381 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.410553 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | 721 | 0.207312 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | 848 | 0.207312 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.682377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.012901
|
||
|
||
Printed all double excitations greater than 0.199583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.285722 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.571439 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.285722 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.285720 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.571440 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.285720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8086 %
|
||
|
||
Double Excitation Contribution : 99.1914 %
|
||
|
||
||T1||/||T2|| : 0.0903
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.062246 |
|
||
| 3 3 | 1 1 | 13 | | 0.062246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.216633 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.216633 |
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.546355 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.546354 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.203209 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.203209 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.296212 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.296212 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.017984
|
||
|
||
Printed all double excitations greater than 0.199190
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.287456
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.155183 4.222731
|
||
2 0.238813 6.498421
|
||
3 0.289095 7.866687
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.289095
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.155134 4.221402
|
||
2 0.238770 6.497257
|
||
3 0.289040 7.865183
|
||
|
||
Converged root to diff. 0.000055 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.741801234692915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4205 %
|
||
|
||
Double Excitation Contribution : 99.5795 %
|
||
|
||
||T1||/||T2|| : 0.0650
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.044046 |
|
||
| 3 3 | 1 1 | 13 | | 0.044046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.410634 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.241342 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.410634 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | 721 | 0.206978 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | 848 | 0.206978 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.682503 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.012969
|
||
|
||
Printed all double excitations greater than 0.199579
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.285729 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.571448 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.285729 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.285725 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.571445 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.285725 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8366 %
|
||
|
||
Double Excitation Contribution : 99.1634 %
|
||
|
||
||T1||/||T2|| : 0.0919
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.063343 |
|
||
| 3 3 | 1 1 | 13 | | 0.063343 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.217718 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.217718 |
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.549362 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.549362 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.201919 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.201919 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.290461 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | -0.290461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.018293
|
||
|
||
Printed all double excitations greater than 0.199162
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.238770
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.156578 4.260705
|
||
2 0.240051 6.532120
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.240051
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.156541 4.259704
|
||
2 0.240019 6.531241
|
||
|
||
Converged root to diff. 0.000032 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.790822697137443
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2597 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4252 %
|
||
|
||
Double Excitation Contribution : 99.5748 %
|
||
|
||
||T1||/||T2|| : 0.0653
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.044339 |
|
||
| 3 3 | 1 1 | 13 | | 0.044339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.410758 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.241288 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.410758 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | 721 | 0.206564 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | 848 | 0.206564 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.682640 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.013042
|
||
|
||
Printed all double excitations greater than 0.199574
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.285736 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.571458 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.285736 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.285730 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.571453 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.285730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.156541
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.158816 4.321606
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.158816
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.158755 4.319930
|
||
|
||
Converged root to diff. 0.000062 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.872086870735075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4330 %
|
||
|
||
Double Excitation Contribution : 99.5670 %
|
||
|
||
||T1||/||T2|| : 0.0659
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.044798 |
|
||
| 3 3 | 1 1 | 13 | | 0.044798 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.410984 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.241185 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.410984 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | 721 | 0.205887 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | 848 | 0.205887 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.682840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.013161
|
||
|
||
Printed all double excitations greater than 0.199567
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1982
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.384784
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1558474548 4.2408249714
|
||
2 0.2834876178 7.7140904859
|
||
3 0.3322581287 9.0412035980
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.874993933219187
|
||
@@ 1 2 -108.747353770274117
|
||
@@ 1 3 -108.698583259305082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2408 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0869 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0444 % / 99.8687 %
|
||
|
||
||T1||/||T2|| : 0.0295
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.020545 |
|
||
| 3 3 | 1 1 | 13 | | 0.020545 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.975236 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.005897
|
||
|
||
|
||
Printed all double excitations greater than 0.199913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.3378 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3064 % / 96.3558 %
|
||
|
||
||T1||/||T2|| : 0.1858
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | -0.177368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | 0.684781 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | 0.684781 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.036540
|
||
|
||
|
||
Printed all double excitations greater than 0.196634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0412 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6770 %
|
||
|
||
Double Excitation Contribution (+/-): 16.4807 % / 82.8424 %
|
||
|
||
||T1||/||T2|| : 0.0826
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.056912 |
|
||
| 3 3 | 1 1 | 13 | | -0.056912 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.280446 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.230030 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.280446 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.230030 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.840243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.016456
|
||
|
||
|
||
Printed all double excitations greater than 0.199322
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.332258
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157425 4.283762
|
||
2 0.285414 7.766518
|
||
3 0.334333 9.097667
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.334333
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157364 4.282085
|
||
2 0.285341 7.764516
|
||
3 0.334252 9.095458
|
||
|
||
Converged root to diff. 0.000081 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.696589454983581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0868 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0443 % / 99.8689 %
|
||
|
||
||T1||/||T2|| : 0.0295
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.020525 |
|
||
| 3 3 | 1 1 | 13 | | 0.020525 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.975269 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.005892
|
||
|
||
|
||
Printed all double excitations greater than 0.199913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.3177 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2948 % / 96.3874 %
|
||
|
||
||T1||/||T2|| : 0.1852
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | -0.176793 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | 0.684900 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | 0.684900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.036429
|
||
|
||
|
||
Printed all double excitations greater than 0.196654
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7018 %
|
||
|
||
Double Excitation Contribution (+/-): 16.4515 % / 82.8467 %
|
||
|
||
||T1||/||T2|| : 0.0841
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.057979 |
|
||
| 3 3 | 1 1 | 13 | | -0.057979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | -0.280152 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.229993 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.280152 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.229993 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (-) 553 | 0.840365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.016755
|
||
|
||
|
||
Printed all double excitations greater than 0.199297
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.285341
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.158782 4.320684
|
||
2 0.287062 7.811364
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.287062
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.158733 4.319343
|
||
2 0.287004 7.809769
|
||
|
||
Converged root to diff. 0.000059 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.743837635417179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3193 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0866 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0442 % / 99.8692 %
|
||
|
||
||T1||/||T2|| : 0.0294
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.020499 |
|
||
| 3 3 | 1 1 | 13 | | 0.020499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.975303 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.005885
|
||
|
||
|
||
Printed all double excitations greater than 0.199913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.3058 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2846 % / 96.4096 %
|
||
|
||
||T1||/||T2|| : 0.1849
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | -0.176447 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | 0.684983 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | 0.684983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.036363
|
||
|
||
|
||
Printed all double excitations greater than 0.196666
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.158733
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162220 4.414237
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.162220
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162129 4.411754
|
||
|
||
Converged root to diff. 0.000091 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.868712389431508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0861 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0440 % / 99.8699 %
|
||
|
||
||T1||/||T2|| : 0.0294
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.020441 |
|
||
| 3 3 | 1 1 | 13 | | 0.020441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | -0.975396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
|
||
Printed all single excitations greater than 0.005870
|
||
|
||
|
||
Printed all double excitations greater than 0.199914
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.402526
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2495394003 6.7903124974
|
||
2 0.2977934171 8.1033710891
|
||
3 0.3451663294 9.3924536049
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.781301987733556
|
||
@@ 2 2 -108.733047970901481
|
||
@@ 2 3 -108.685675058670483
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.6179 %
|
||
|
||
Double Excitation Contribution : 94.3821 %
|
||
|
||
||T1||/||T2|| : 0.2440
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | -0.062052 |
|
||
| 6 5 | 1 1 | 11 | | -0.226440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.733514 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.243308 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.551610 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.047404
|
||
|
||
Printed all double excitations greater than 0.194301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0059 %
|
||
|
||
Double Excitation Contribution : 99.9941 %
|
||
|
||
||T1||/||T2|| : 0.0077
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 4 1 | 8 | | -0.005415 |
|
||
| 4 3 | 1 1 | 10 | | -0.005415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.488359 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.488359 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.488359 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.488359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3925 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5162 %
|
||
|
||
Double Excitation Contribution : 99.4838 %
|
||
|
||
||T1||/||T2|| : 0.0720
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | -0.024423 |
|
||
| 6 5 | 1 1 | 11 | | -0.065835 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.430803 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.828119 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.222817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
Printed all single excitations greater than 0.014369
|
||
|
||
Printed all double excitations greater than 0.199483
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.345166
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.251987 6.856913
|
||
2 0.300106 8.166294
|
||
3 0.347592 9.458454
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.347592
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.251887 6.854184
|
||
2 0.300010 8.163701
|
||
3 0.347492 9.455733
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.347492
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.251891 6.854308
|
||
2 0.300014 8.163808
|
||
3 0.347496 9.455845
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.683345485847695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.7544 %
|
||
|
||
Double Excitation Contribution : 94.2456 %
|
||
|
||
||T1||/||T2|| : 0.2471
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | -0.062547 |
|
||
| 6 5 | 1 1 | 11 | | -0.229279 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.733240 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.242472 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.551158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.047977
|
||
|
||
Printed all double excitations greater than 0.194160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0058 %
|
||
|
||
Double Excitation Contribution : 99.9942 %
|
||
|
||
||T1||/||T2|| : 0.0076
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 4 1 | 8 | | -0.005380 |
|
||
| 4 3 | 1 1 | 10 | | -0.005380 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.488062 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.488062 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.488062 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.488062 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5397 %
|
||
|
||
Double Excitation Contribution : 99.4603 %
|
||
|
||
||T1||/||T2|| : 0.0737
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | -0.024484 |
|
||
| 6 5 | 1 1 | 11 | | -0.067546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.429301 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.828291 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.223970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.014692
|
||
|
||
Printed all double excitations greater than 0.199460
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.300014
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.253819 6.906757
|
||
2 0.301840 8.213476
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.301840
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.253747 6.904812
|
||
2 0.301771 8.211598
|
||
|
||
Converged root to diff. 0.000069 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.729070697531313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.8622 %
|
||
|
||
Double Excitation Contribution : 94.1378 %
|
||
|
||
||T1||/||T2|| : 0.2495
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | -0.062943 |
|
||
| 6 5 | 1 1 | 11 | | -0.231495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.732996 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.241863 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.550794 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.048424
|
||
|
||
Printed all double excitations greater than 0.194049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0058 %
|
||
|
||
Double Excitation Contribution : 99.9942 %
|
||
|
||
||T1||/||T2|| : 0.0076
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 4 1 | 8 | | -0.005368 |
|
||
| 4 3 | 1 1 | 10 | | -0.005368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.487829 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.487829 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.487829 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.487829 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199994
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.253747
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.255614 6.955605
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.255614
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.255544 6.953704
|
||
|
||
Converged root to diff. 0.000070 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.775297453283670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9537 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.9645 %
|
||
|
||
Double Excitation Contribution : 94.0355 %
|
||
|
||
||T1||/||T2|| : 0.2519
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | -0.063325 |
|
||
| 6 5 | 1 1 | 11 | | -0.233576 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.732806 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.241261 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.550400 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.048845
|
||
|
||
Printed all double excitations greater than 0.193944
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.337169
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1968012528 5.3552345038
|
||
2 0.2670550286 7.2669369881
|
||
3 0.2878687639 7.8333075372
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.834040135211666
|
||
@@ 2 2 -108.763786359455850
|
||
@@ 2 3 -108.742972624120597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1925 %
|
||
|
||
Double Excitation Contribution (+/-): 2.1793 % / 96.6282 %
|
||
|
||
||T1||/||T2|| : 0.1099
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.081646 |
|
||
| 6 5 | 1 1 | 11 | | -0.068327 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.244617 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.654635 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.654634 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
|
||
Printed all single excitations greater than 0.021840
|
||
|
||
|
||
Printed all double excitations greater than 0.198804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.6003 %
|
||
|
||
Double Excitation Contribution (+/-): 32.8137 % / 54.5860 %
|
||
|
||
||T1||/||T2|| : 0.3797
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | -0.350090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.235119 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.565955 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.592028 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.342475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.070994
|
||
|
||
|
||
Printed all double excitations greater than 0.186976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0689 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0909 % / 99.8403 %
|
||
|
||
||T1||/||T2|| : 0.0262
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 4 1 | 8 | | -0.018554 |
|
||
| 4 3 | 1 1 | 10 | | -0.018554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.492604 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.492604 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.492604 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.492604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.005248
|
||
|
||
|
||
Printed all double excitations greater than 0.199931
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.287869
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.198838 5.410649
|
||
2 0.269443 7.331910
|
||
3 0.289905 7.888711
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.289905
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.198754 5.408384
|
||
2 0.269346 7.329283
|
||
3 0.289823 7.886476
|
||
|
||
Converged root to diff. 0.000082 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.741018728781896
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4084 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1471 %
|
||
|
||
Double Excitation Contribution (+/-): 2.1950 % / 96.6579 %
|
||
|
||
||T1||/||T2|| : 0.1077
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.082076 |
|
||
| 6 5 | 1 1 | 11 | | -0.064386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.244407 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.654711 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.654489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9631
|
||
|
||
|
||
Printed all single excitations greater than 0.021421
|
||
|
||
|
||
Printed all double excitations greater than 0.198850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.8843 %
|
||
|
||
Double Excitation Contribution (+/-): 32.6765 % / 54.4391 %
|
||
|
||
||T1||/||T2|| : 0.3846
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | -0.354029 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.235298 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.564801 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.591030 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.341849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.071789
|
||
|
||
|
||
Printed all double excitations greater than 0.186672
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0690 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0907 % / 99.8403 %
|
||
|
||
||T1||/||T2|| : 0.0263
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 4 1 | 8 | | -0.018575 |
|
||
| 4 3 | 1 1 | 10 | | -0.018575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.492539 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.492539 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.492539 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.492539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.005254
|
||
|
||
|
||
Printed all double excitations greater than 0.199931
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.269346
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.199577 5.430765
|
||
2 0.270307 7.355426
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.270307
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.199538 5.429712
|
||
2 0.270263 7.354243
|
||
|
||
Converged root to diff. 0.000043 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.760577923445709
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1317 %
|
||
|
||
Double Excitation Contribution (+/-): 2.2017 % / 96.6666 %
|
||
|
||
||T1||/||T2|| : 0.1070
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.082271 |
|
||
| 6 5 | 1 1 | 11 | | -0.062926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.244349 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.654728 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.654419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
|
||
Printed all single excitations greater than 0.021276
|
||
|
||
|
||
Printed all double excitations greater than 0.198865
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3542 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.9960 %
|
||
|
||
Double Excitation Contribution (+/-): 32.6218 % / 54.3822 %
|
||
|
||
||T1||/||T2|| : 0.3865
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | -0.355566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.235396 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.564340 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.590629 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.341616 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.072100
|
||
|
||
|
||
Printed all double excitations greater than 0.186552
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.199538
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.202256 5.503663
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.202256
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.202154 5.500886
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.202154
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.202158 5.500991
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.828683672226717
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0809 %
|
||
|
||
Double Excitation Contribution (+/-): 2.2215 % / 96.6976 %
|
||
|
||
||T1||/||T2|| : 0.1045
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.082847 |
|
||
| 6 5 | 1 1 | 11 | | -0.057931 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.244065 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.654849 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.654126 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.020793
|
||
|
||
|
||
Printed all double excitations greater than 0.198916
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.402526
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2495394003 6.7903124974
|
||
2 0.2977934171 8.1033710891
|
||
3 0.3451663294 9.3924536050
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.781301987732235
|
||
@@ 3 2 -108.733047970900586
|
||
@@ 3 3 -108.685675058669148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.6179 %
|
||
|
||
Double Excitation Contribution : 94.3821 %
|
||
|
||
||T1||/||T2|| : 0.2440
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | -0.062052 |
|
||
| 7 5 | 1 1 | 11 | | -0.226440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.243308 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.733514 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.551610 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.047404
|
||
|
||
Printed all double excitations greater than 0.194301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0059 %
|
||
|
||
Double Excitation Contribution : 99.9941 %
|
||
|
||
||T1||/||T2|| : 0.0077
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 4 1 | 9 | | 0.005415 |
|
||
| 4 2 | 1 1 | 5 | | -0.005415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.488359 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.488359 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.488359 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.488359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3925 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5162 %
|
||
|
||
Double Excitation Contribution : 99.4838 %
|
||
|
||
||T1||/||T2|| : 0.0720
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | -0.024423 |
|
||
| 7 5 | 1 1 | 11 | | -0.065835 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.430803 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.222817 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.828119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
Printed all single excitations greater than 0.014369
|
||
|
||
Printed all double excitations greater than 0.199483
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.345166
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.251987 6.856913
|
||
2 0.300106 8.166294
|
||
3 0.347592 9.458454
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.347592
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.251887 6.854184
|
||
2 0.300010 8.163701
|
||
3 0.347492 9.455733
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.347492
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.251891 6.854308
|
||
2 0.300014 8.163808
|
||
3 0.347496 9.455845
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.683345485847695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.7544 %
|
||
|
||
Double Excitation Contribution : 94.2456 %
|
||
|
||
||T1||/||T2|| : 0.2471
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | -0.062547 |
|
||
| 7 5 | 1 1 | 11 | | -0.229279 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.242472 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.733240 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.551158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.047977
|
||
|
||
Printed all double excitations greater than 0.194160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0058 %
|
||
|
||
Double Excitation Contribution : 99.9942 %
|
||
|
||
||T1||/||T2|| : 0.0076
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 4 1 | 9 | | 0.005380 |
|
||
| 4 2 | 1 1 | 5 | | -0.005380 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.488062 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.488062 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.488062 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.488062 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5397 %
|
||
|
||
Double Excitation Contribution : 99.4603 %
|
||
|
||
||T1||/||T2|| : 0.0737
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | -0.024484 |
|
||
| 7 5 | 1 1 | 11 | | -0.067546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.429301 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.223970 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.828291 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.014692
|
||
|
||
Printed all double excitations greater than 0.199460
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.300014
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.253819 6.906757
|
||
2 0.301840 8.213476
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.301840
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.253747 6.904812
|
||
2 0.301771 8.211598
|
||
|
||
Converged root to diff. 0.000069 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.729070697531284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.8622 %
|
||
|
||
Double Excitation Contribution : 94.1378 %
|
||
|
||
||T1||/||T2|| : 0.2495
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | -0.062943 |
|
||
| 7 5 | 1 1 | 11 | | -0.231495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.241863 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.732996 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.550794 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.048424
|
||
|
||
Printed all double excitations greater than 0.194049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0058 %
|
||
|
||
Double Excitation Contribution : 99.9942 %
|
||
|
||
||T1||/||T2|| : 0.0076
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 4 1 | 9 | | 0.005368 |
|
||
| 4 2 | 1 1 | 5 | | -0.005368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.487829 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.487829 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.487829 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.487829 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.002000
|
||
|
||
Printed all double excitations greater than 0.199994
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.253747
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.255614 6.955605
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.255614
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.255544 6.953704
|
||
|
||
Converged root to diff. 0.000070 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.775297453283670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9537 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.9645 %
|
||
|
||
Double Excitation Contribution : 94.0355 %
|
||
|
||
||T1||/||T2|| : 0.2519
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | -0.063325 |
|
||
| 7 5 | 1 1 | 11 | | -0.233576 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.241261 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.732806 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.550400 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.048845
|
||
|
||
Printed all double excitations greater than 0.193944
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.337169
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1968012528 5.3552345041
|
||
2 0.2670550286 7.2669369891
|
||
3 0.2878687639 7.8333075376
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.834040135200524
|
||
@@ 3 2 -108.763786359419683
|
||
@@ 3 3 -108.742972624106571
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1925 %
|
||
|
||
Double Excitation Contribution (+/-): 2.1793 % / 96.6282 %
|
||
|
||
||T1||/||T2|| : 0.1099
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.081646 |
|
||
| 7 5 | 1 1 | 11 | | -0.068327 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.244617 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.654635 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.654634 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
|
||
Printed all single excitations greater than 0.021840
|
||
|
||
|
||
Printed all double excitations greater than 0.198804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.6003 %
|
||
|
||
Double Excitation Contribution (+/-): 32.8137 % / 54.5860 %
|
||
|
||
||T1||/||T2|| : 0.3797
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.350090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.592028 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.235119 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.565955 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.342475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.070994
|
||
|
||
|
||
Printed all double excitations greater than 0.186976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0689 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0909 % / 99.8403 %
|
||
|
||
||T1||/||T2|| : 0.0262
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 4 1 | 9 | | -0.018554 |
|
||
| 4 2 | 1 1 | 5 | | 0.018554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.492604 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.492604 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.492604 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.492604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.005248
|
||
|
||
|
||
Printed all double excitations greater than 0.199931
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.287869
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.198838 5.410649
|
||
2 0.269443 7.331910
|
||
3 0.289905 7.888711
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.289905
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.198754 5.408384
|
||
2 0.269346 7.329283
|
||
3 0.289823 7.886476
|
||
|
||
Converged root to diff. 0.000082 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.741018728781839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4084 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1471 %
|
||
|
||
Double Excitation Contribution (+/-): 2.1950 % / 96.6579 %
|
||
|
||
||T1||/||T2|| : 0.1077
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.082076 |
|
||
| 7 5 | 1 1 | 11 | | -0.064386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.244407 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.654711 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.654489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9631
|
||
|
||
|
||
Printed all single excitations greater than 0.021421
|
||
|
||
|
||
Printed all double excitations greater than 0.198850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.8843 %
|
||
|
||
Double Excitation Contribution (+/-): 32.6765 % / 54.4391 %
|
||
|
||
||T1||/||T2|| : 0.3846
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.354029 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.591030 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.235298 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.564801 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.341849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.071789
|
||
|
||
|
||
Printed all double excitations greater than 0.186672
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0690 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0907 % / 99.8403 %
|
||
|
||
||T1||/||T2|| : 0.0263
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 4 1 | 9 | | -0.018575 |
|
||
| 4 2 | 1 1 | 5 | | 0.018575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.492539 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.492539 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.492539 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | (-) 775 | 0.492539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.005254
|
||
|
||
|
||
Printed all double excitations greater than 0.199931
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.269346
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.199577 5.430765
|
||
2 0.270307 7.355426
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.270307
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.199538 5.429712
|
||
2 0.270263 7.354243
|
||
|
||
Converged root to diff. 0.000043 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.760577923445751
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1317 %
|
||
|
||
Double Excitation Contribution (+/-): 2.2017 % / 96.6666 %
|
||
|
||
||T1||/||T2|| : 0.1070
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.082271 |
|
||
| 7 5 | 1 1 | 11 | | -0.062926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.244349 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.654728 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.654419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
|
||
Printed all single excitations greater than 0.021276
|
||
|
||
|
||
Printed all double excitations greater than 0.198865
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3542 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.9960 %
|
||
|
||
Double Excitation Contribution (+/-): 32.6218 % / 54.3822 %
|
||
|
||
||T1||/||T2|| : 0.3865
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.355566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.590629 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.235396 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.564340 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.341616 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.072100
|
||
|
||
|
||
Printed all double excitations greater than 0.186552
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.199538
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.202256 5.503663
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.202256
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.202154 5.500886
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.202154
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.202158 5.500991
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.828683672226717
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0809 %
|
||
|
||
Double Excitation Contribution (+/-): 2.2215 % / 96.6976 %
|
||
|
||
||T1||/||T2|| : 0.1045
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.082847 |
|
||
| 7 5 | 1 1 | 11 | | -0.057931 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 6 1 1 | 1 6 | (-) 427 | 0.244065 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.654849 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.654126 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.020793
|
||
|
||
|
||
Printed all double excitations greater than 0.198916
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 748
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.343959
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2373186218 6.4577681992
|
||
2 0.2870469929 7.8109460088
|
||
3 0.3025933232 8.2339831770
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.793522766201008
|
||
@@ 4 2 -108.743794395193802
|
||
@@ 4 3 -108.728248064844038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.496040 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.496042 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.496042 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.496040 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4293 %
|
||
|
||
Double Excitation Contribution : 99.5707 %
|
||
|
||
||T1||/||T2|| : 0.0657
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.045353 |
|
||
| 3 2 | 1 1 | 3 | | 0.045354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.297885 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.617047 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.617046 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9243
|
||
|
||
Printed all single excitations greater than 0.013105
|
||
|
||
Printed all double excitations greater than 0.199570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2603 %
|
||
|
||
Double Excitation Contribution : 99.7397 %
|
||
|
||
||T1||/||T2|| : 0.0511
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.035486 |
|
||
| 3 2 | 1 1 | 3 | | -0.035486 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.205847 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.655304 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.655303 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.205848 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.010204
|
||
|
||
Printed all double excitations greater than 0.199740
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.302593
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238417 6.487668
|
||
2 0.288561 7.852138
|
||
3 0.303848 8.268138
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.303848
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238384 6.486770
|
||
2 0.288517 7.850939
|
||
3 0.303811 8.267106
|
||
|
||
Converged root to diff. 0.000038 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.727030819724419
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.496045 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.496046 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.496046 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.496045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4431 %
|
||
|
||
Double Excitation Contribution : 99.5569 %
|
||
|
||
||T1||/||T2|| : 0.0667
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.046091 |
|
||
| 3 2 | 1 1 | 3 | | 0.046091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.296289 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.615485 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.615485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9218
|
||
|
||
Printed all single excitations greater than 0.013313
|
||
|
||
Printed all double excitations greater than 0.199556
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2671 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2575 %
|
||
|
||
Double Excitation Contribution : 99.7425 %
|
||
|
||
||T1||/||T2|| : 0.0508
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.035298 |
|
||
| 3 2 | 1 1 | 3 | | -0.035298 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.211420 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.653992 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.653991 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.211421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.010149
|
||
|
||
Printed all double excitations greater than 0.199742
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.288517
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238784 6.497642
|
||
2 0.289056 7.865608
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.289056
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.238770 6.497260
|
||
2 0.289037 7.865103
|
||
|
||
Converged root to diff. 0.000019 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.741804160652833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.496048 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.496049 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.496049 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.496048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4476 %
|
||
|
||
Double Excitation Contribution : 99.5524 %
|
||
|
||
||T1||/||T2|| : 0.0671
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.046329 |
|
||
| 3 2 | 1 1 | 3 | | 0.046329 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.295128 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.615291 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.615291 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9212
|
||
|
||
Printed all single excitations greater than 0.013380
|
||
|
||
Printed all double excitations greater than 0.199552
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.238770
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.240050 6.532083
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.240050
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.240017 6.531208
|
||
|
||
Converged root to diff. 0.000032 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.790823910895242
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.496053 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.496054 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.496054 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.496053 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1489
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.362833
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1565146592 4.2589805262
|
||
2 0.2089840687 5.6867457865
|
||
3 0.3237715152 8.8102710969
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.874326728837673
|
||
@@ 4 2 -108.821857319369144
|
||
@@ 4 3 -108.707069872825215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0870 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0443 % / 99.8687 %
|
||
|
||
||T1||/||T2|| : 0.0295
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.020548 |
|
||
| 3 2 | 1 1 | 3 | | 0.020548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.492078 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.483168 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.483168 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.492078 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.005898
|
||
|
||
|
||
Printed all double excitations greater than 0.199913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2291 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1646 % / 99.6064 %
|
||
|
||
||T1||/||T2|| : 0.0479
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.033762 |
|
||
| 3 2 | 1 1 | 3 | | 0.033762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.507869 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.461597 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.461597 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.507869 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
|
||
Printed all single excitations greater than 0.009572
|
||
|
||
|
||
Printed all double excitations greater than 0.199771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8103 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0159 %
|
||
|
||
Double Excitation Contribution (+/-): 11.7938 % / 87.1903 %
|
||
|
||
||T1||/||T2|| : 0.1013
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.069613 |
|
||
| 3 2 | 1 1 | 3 | | -0.069612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.382807 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.351843 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | (+) 587 | 0.236174 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | -0.205902 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.426007 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.426012 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | (+) 656 | -0.236177 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.205906 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.351849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.020158
|
||
|
||
|
||
Printed all double excitations greater than 0.198982
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.323772
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157674 4.290536
|
||
2 0.210411 5.725571
|
||
3 0.325183 8.848685
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.325183
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157633 4.289405
|
||
2 0.210361 5.724208
|
||
3 0.325132 8.847292
|
||
|
||
Converged root to diff. 0.000051 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.705709379552133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0868 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0443 % / 99.8690 %
|
||
|
||
||T1||/||T2|| : 0.0295
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.020522 |
|
||
| 3 2 | 1 1 | 3 | | 0.020522 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.492074 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.483201 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.483201 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.492074 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.005891
|
||
|
||
|
||
Printed all double excitations greater than 0.199913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2291 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1621 % / 99.6088 %
|
||
|
||
||T1||/||T2|| : 0.0479
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.033764 |
|
||
| 3 2 | 1 1 | 3 | | 0.033764 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.507448 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.462223 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.462223 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.507448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
|
||
Printed all single excitations greater than 0.009573
|
||
|
||
|
||
Printed all double excitations greater than 0.199771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0386 %
|
||
|
||
Double Excitation Contribution (+/-): 11.7887 % / 87.1727 %
|
||
|
||
||T1||/||T2|| : 0.1024
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.070407 |
|
||
| 3 2 | 1 1 | 3 | | -0.070407 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.380113 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.353311 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | (+) 587 | 0.236085 |
|
||
| 6 5 3 1 | 3 6 1 1 | 8 6 | (-) 587 | -0.206202 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.425815 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.425820 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | (+) 656 | -0.236088 |
|
||
| 7 6 2 2 | 3 2 1 1 | 5 14 | (-) 656 | 0.206205 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.353316 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.020382
|
||
|
||
|
||
Printed all double excitations greater than 0.198959
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.210361
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160856 4.377105
|
||
2 0.214292 5.831176
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.214292
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160749 4.374202
|
||
2 0.214164 5.827692
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.214164
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160752 4.374297
|
||
2 0.214168 5.827805
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.816673498994817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3743 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0863 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0441 % / 99.8696 %
|
||
|
||
||T1||/||T2|| : 0.0294
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.020462 |
|
||
| 3 2 | 1 1 | 3 | | 0.020462 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.491925 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.483436 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.483436 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.491925 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
|
||
Printed all single excitations greater than 0.005876
|
||
|
||
|
||
Printed all double excitations greater than 0.199914
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2298 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1553 % / 99.6149 %
|
||
|
||
||T1||/||T2|| : 0.0480
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.033811 |
|
||
| 3 2 | 1 1 | 3 | | 0.033811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.506269 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.463972 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.463972 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.506269 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
|
||
Printed all single excitations greater than 0.009587
|
||
|
||
|
||
Printed all double excitations greater than 0.199770
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.160752
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162168 4.412822
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.162168
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162131 4.411813
|
||
|
||
Converged root to diff. 0.000037 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.868710224749151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0862 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0440 % / 99.8698 %
|
||
|
||
||T1||/||T2|| : 0.0294
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.020446 |
|
||
| 3 2 | 1 1 | 3 | | 0.020446 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.491872 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.483520 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.483520 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.491872 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.005872
|
||
|
||
|
||
Printed all double excitations greater than 0.199914
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 936
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.597470
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 -0.0170094961 -0.4628519348
|
||
2 0.0886810681 2.4131346154
|
||
3 0.3612190900 9.8292714410
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.047850884189970
|
||
@@ 5 2 -108.942160319974946
|
||
@@ 5 3 -108.669622298079531
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : -0.4629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9217 %
|
||
|
||
Double Excitation Contribution : 3.0783 %
|
||
|
||
||T1||/||T2|| : 5.6112
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.683251 |
|
||
| 7 3 | 1 1 | 16 | | -0.683251 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.035416 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.040133 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | 253 | 0.046229 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | 311 | 0.046229 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.040133 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.035416 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.060511 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.060511 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.196898
|
||
|
||
Printed all double excitations greater than 0.035090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4131 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0659 %
|
||
|
||
Double Excitation Contribution : 2.9341 %
|
||
|
||
||T1||/||T2|| : 5.7517
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.696133 |
|
||
| 7 3 | 1 1 | 16 | | -0.696133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.038758 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.038758 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.077269 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.077269 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
Printed all single excitations greater than 0.197044
|
||
|
||
Printed all double excitations greater than 0.034259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9548 %
|
||
|
||
Double Excitation Contribution : 7.0452 %
|
||
|
||
||T1||/||T2|| : 3.6324
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.939118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 1 | 15 1 | 15 | 0.060346 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.128787 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.059005 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.059749 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.059749 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.059005 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.079158 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.079158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.192826
|
||
|
||
Printed all double excitations greater than 0.053085
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.361219
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.102612 2.792223
|
||
2 0.124654 3.392007
|
||
3 0.396063 10.777434
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.396063
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.090277 2.456575
|
||
2 0.120504 3.279094
|
||
3 0.391302 10.647874
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.391302
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.092042 2.504599
|
||
2 0.121090 3.295018
|
||
3 0.391960 10.665769
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.391960
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.091801 2.498020
|
||
2 0.121012 3.292891
|
||
3 0.391871 10.663348
|
||
|
||
Converged root to diff. 0.000089 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.638970554242803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0618 %
|
||
|
||
Double Excitation Contribution : 2.9382 %
|
||
|
||
||T1||/||T2|| : 5.7475
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.290361 |
|
||
| 6 2 | 1 1 | 13 | | -0.660367 |
|
||
| 7 3 | 1 1 | 16 | | -0.660367 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.036693 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.036693 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.063879 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.063879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.197040
|
||
|
||
Printed all double excitations greater than 0.034283
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2929 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8908 %
|
||
|
||
Double Excitation Contribution : 3.1092 %
|
||
|
||
||T1||/||T2|| : 5.5824
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.695287 |
|
||
| 7 3 | 1 1 | 16 | | -0.695287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.039366 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.039366 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.077375 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.077375 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
Printed all single excitations greater than 0.196866
|
||
|
||
Printed all double excitations greater than 0.035266
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2850 %
|
||
|
||
Double Excitation Contribution : 7.7150 %
|
||
|
||
||T1||/||T2|| : 3.4586
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.910963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.137127 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.065952 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.058615 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.058615 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.065952 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.089246 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.089246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9382
|
||
|
||
Printed all single excitations greater than 0.192130
|
||
|
||
Printed all double excitations greater than 0.055552
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.121012
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.146842 3.995764
|
||
2 0.161229 4.387270
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.161229
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143746 3.911519
|
||
2 0.153813 4.185461
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.153813
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144332 3.927476
|
||
2 0.155236 4.224194
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.155236
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144221 3.924452
|
||
2 0.154963 4.216746
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.154963
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144242 3.925019
|
||
2 0.155008 4.217986
|
||
|
||
Converged root to diff. -0.000046 for root 2 in 6 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.875833256614413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9250 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7032 %
|
||
|
||
Double Excitation Contribution : 3.2968 %
|
||
|
||
||T1||/||T2|| : 5.4160
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.694407 |
|
||
| 7 3 | 1 1 | 16 | | -0.694407 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.039707 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.040013 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.040013 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.039707 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.077044 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.077044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.196676
|
||
|
||
Printed all double excitations greater than 0.036314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8756 %
|
||
|
||
Double Excitation Contribution : 3.1244 %
|
||
|
||
||T1||/||T2|| : 5.5683
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.420239 |
|
||
| 6 2 | 1 1 | 13 | | -0.624602 |
|
||
| 7 3 | 1 1 | 16 | | -0.624602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 1 | 15 1 | 15 | 0.035949 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | 0.046443 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.039005 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.039005 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.063759 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.063759 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.196851
|
||
|
||
Printed all double excitations greater than 0.035352
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.144242
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.145078 3.947782
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.145078
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.145016 3.946077
|
||
|
||
Converged root to diff. 0.000063 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.885825735879010
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9461 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6955 %
|
||
|
||
Double Excitation Contribution : 3.3045 %
|
||
|
||
||T1||/||T2|| : 5.4095
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.694371 |
|
||
| 7 3 | 1 1 | 16 | | -0.694371 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.039713 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | 0.040456 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | -0.040456 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.039713 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.077028 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.077028 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.196668
|
||
|
||
Printed all double excitations greater than 0.036356
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1849
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.234946
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0161510208 0.4394916334
|
||
2 0.0760781500 2.0701917704
|
||
3 0.2208807599 6.0104712223
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.014690367207606
|
||
@@ 5 2 -108.954763238016426
|
||
@@ 5 3 -108.809960628142065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.4395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4885 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1185 % / 0.3930 %
|
||
|
||
||T1||/||T2|| : 13.9459
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.694954 |
|
||
| 7 3 | 1 1 | 16 | | 0.694954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014321 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.199488
|
||
|
||
|
||
Printed all double excitations greater than 0.014304
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.0702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5251 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0756 % / 0.3994 %
|
||
|
||
||T1||/||T2|| : 14.4759
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.703246 |
|
||
| 7 3 | 1 1 | 16 | | 0.703246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014756 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
|
||
Printed all single excitations greater than 0.199524
|
||
|
||
|
||
Printed all double excitations greater than 0.013783
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0105 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1857 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0988 % / 0.7155 %
|
||
|
||
||T1||/||T2|| : 11.0368
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.973681 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.018546 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.027141 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.027141 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.199184
|
||
|
||
|
||
Printed all double excitations greater than 0.018047
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.220881
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.016120 0.438657
|
||
2 0.076845 2.091048
|
||
3 0.221231 6.020008
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.221231
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.016121 0.438687
|
||
2 0.076826 2.090546
|
||
3 0.221223 6.019775
|
||
|
||
Converged root to diff. 0.000009 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.809618711796503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.4387 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4887 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1183 % / 0.3929 %
|
||
|
||
||T1||/||T2|| : 13.9498
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.694890 |
|
||
| 7 3 | 1 1 | 16 | | 0.694890 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014322 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.199488
|
||
|
||
|
||
Printed all double excitations greater than 0.014300
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.0905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5246 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0754 % / 0.4000 %
|
||
|
||
||T1||/||T2|| : 14.4693
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.703234 |
|
||
| 7 3 | 1 1 | 16 | | 0.703234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014756 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.199524
|
||
|
||
|
||
Printed all double excitations greater than 0.013790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1854 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0988 % / 0.7158 %
|
||
|
||
||T1||/||T2|| : 11.0348
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.973625 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 1 2 1 | 7 1 | (-) 7 | -0.018546 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.027161 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.027161 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.199184
|
||
|
||
|
||
Printed all double excitations greater than 0.018050
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.076826
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.015865 0.431696
|
||
2 0.083728 2.278359
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.083728
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.015866 0.431741
|
||
2 0.083438 2.270467
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.083438
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.015866 0.431726
|
||
2 0.083450 2.270798
|
||
|
||
Converged root to diff. -0.000012 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.947391088552735
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.4317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4916 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1169 % / 0.3915 %
|
||
|
||
||T1||/||T2|| : 13.9890
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.694280 |
|
||
| 7 3 | 1 1 | 16 | | 0.694280 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.004161 |
|
||
| 5 1 1 1 | 6 1 2 1 | 12 1 | (-) 12 | -0.006206 |
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.002904 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.002904 |
|
||
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.004161 |
|
||
| 6 1 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006206 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.006215 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.006215 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.010082 |
|
||
| 7 1 3 1 | 2 1 1 2 | 17 6 | (-) 132 | -0.003983 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.010082 |
|
||
| 1 1 5 1 | 1 1 1 2 | 19 6 | (-) 134 | -0.003983 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.006078 |
|
||
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.004703 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.002872 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003704 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.006324 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.004636 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.008749 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008068 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.003872 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003832 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003172 |
|
||
| 5 3 1 3 | 6 1 2 1 | 12 13 | (+) 288 | 0.004133 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.003268 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008068 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.008749 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.006078 |
|
||
| 1 3 5 3 | 1 1 1 1 | 19 13 | (-) 295 | 0.006490 |
|
||
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.004703 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.002872 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003704 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.006324 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.004636 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.011356 |
|
||
| 5 5 1 5 | 3 2 1 1 | 3 16 | (+) 348 | 0.004133 |
|
||
| 5 5 1 5 | 1 2 2 1 | 7 16 | (+) 352 | -0.003872 |
|
||
| 5 5 1 5 | 4 2 2 1 | 10 16 | (-) 355 | 0.006490 |
|
||
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.005748 |
|
||
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.005748 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.003872 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003832 |
|
||
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003172 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.008156 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003959 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.004008 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.004008 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.007598 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.011915 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011915 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.003994 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.002954 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003313 |
|
||
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.006354 |
|
||
| 6 1 1 2 | 1 2 2 1 | 4 6 | (+) 539 | 0.003055 |
|
||
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.008862 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.006691 |
|
||
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.004070 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.003952 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.012760 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014187 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.002909 |
|
||
| 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | -0.004906 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.012760 |
|
||
| 5 6 2 5 | 3 2 1 1 | 9 12 | (+) 634 | 0.003166 |
|
||
| 2 6 5 5 | 1 1 1 1 | 14 11 | (+) 624 | 0.008112 |
|
||
| 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.004589 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.008156 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011915 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003959 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.004008 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.007598 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.011915 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.003994 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.002954 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.004008 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003313 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.006354 |
|
||
| 7 1 1 3 | 2 2 1 1 | 2 7 | (+) 747 | 0.003055 |
|
||
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.008862 |
|
||
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.004070 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.006691 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.012760 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014187 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.002909 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.003952 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.012760 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008112 |
|
||
| 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | -0.004906 |
|
||
| 5 7 3 5 | 3 2 1 1 | 10 12 | (+) 830 | 0.003166 |
|
||
| 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.004589 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.003268 |
|
||
| 6 2 3 3 | 3 2 1 1 | 8 6 | (+) 903 | 0.003872 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.011356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.199491
|
||
|
||
|
||
Printed all double excitations greater than 0.002852
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2708 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5205 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0736 % / 0.4059 %
|
||
|
||
||T1||/||T2|| : 14.4066
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.703134 |
|
||
| 7 3 | 1 1 | 16 | | 0.703134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014746 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.199520
|
||
|
||
|
||
Printed all double excitations greater than 0.013849
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.015866
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.015787 0.429599
|
||
|
||
Converged root to diff. 0.000078 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.015053918390322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.4296 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4930 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1163 % / 0.3908 %
|
||
|
||
||T1||/||T2|| : 14.0082
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.694035 |
|
||
| 7 3 | 1 1 | 16 | | 0.694035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.004178 |
|
||
| 5 1 1 1 | 6 1 2 1 | 12 1 | (-) 12 | -0.006218 |
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.002904 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.002904 |
|
||
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.004178 |
|
||
| 6 1 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006218 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.006202 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.006202 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.010131 |
|
||
| 7 1 3 1 | 2 1 1 2 | 17 6 | (-) 132 | -0.004000 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.010131 |
|
||
| 1 1 5 1 | 1 1 1 2 | 19 6 | (-) 134 | -0.004000 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.005975 |
|
||
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.004702 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.002870 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003699 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.006319 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.004609 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.008737 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008058 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.003867 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003833 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003170 |
|
||
| 5 3 1 3 | 6 1 2 1 | 12 13 | (+) 288 | 0.004136 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.003178 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008058 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.008737 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.005975 |
|
||
| 1 3 5 3 | 1 1 1 1 | 19 13 | (-) 295 | 0.006500 |
|
||
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.004702 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.002870 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003699 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.006319 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.004609 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.011308 |
|
||
| 5 5 1 5 | 3 2 1 1 | 3 16 | (+) 348 | 0.004136 |
|
||
| 5 5 1 5 | 1 2 2 1 | 7 16 | (+) 352 | -0.003867 |
|
||
| 5 5 1 5 | 4 2 2 1 | 10 16 | (-) 355 | 0.006500 |
|
||
| 5 5 1 5 | 3 3 1 1 | 3 17 | (-) 371 | -0.005757 |
|
||
| 5 5 1 5 | 5 3 1 1 | 5 17 | (-) 373 | -0.005757 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.003867 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003833 |
|
||
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003170 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.008165 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003950 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.004016 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.004016 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.007590 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.011903 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011903 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.003985 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.002946 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.003312 |
|
||
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.006367 |
|
||
| 6 1 1 2 | 1 2 2 1 | 4 6 | (+) 539 | 0.003040 |
|
||
| 6 1 1 2 | 3 2 2 1 | 6 6 | (+) 541 | -0.008814 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.006684 |
|
||
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.004059 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.003948 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.012748 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014123 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.002898 |
|
||
| 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | -0.004903 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.012748 |
|
||
| 5 6 2 5 | 3 2 1 1 | 9 12 | (+) 634 | 0.003163 |
|
||
| 2 6 5 5 | 1 1 1 1 | 14 11 | (+) 624 | 0.008104 |
|
||
| 2 6 5 5 | 2 2 1 1 | 15 12 | (-) 640 | -0.004587 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.008165 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011903 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003950 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.004016 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.007590 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.011903 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.003985 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.002946 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.004016 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003312 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.006367 |
|
||
| 7 1 1 3 | 2 2 1 1 | 2 7 | (+) 747 | 0.003040 |
|
||
| 7 1 1 3 | 1 2 2 1 | 4 7 | (+) 749 | -0.008814 |
|
||
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.004059 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.006684 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.012748 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014123 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.002898 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.003948 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.012748 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008104 |
|
||
| 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | -0.004903 |
|
||
| 5 7 3 5 | 3 2 1 1 | 10 12 | (+) 830 | 0.003163 |
|
||
| 3 7 5 5 | 2 2 1 1 | 15 12 | (-) 835 | -0.004587 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.003178 |
|
||
| 6 2 3 3 | 3 2 1 1 | 8 6 | (+) 903 | 0.003867 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.011308 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.199492
|
||
|
||
|
||
Printed all double excitations greater than 0.002848
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.542757
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1298197627 3.5325754404
|
||
2 0.2433798611 6.6227029084
|
||
3 0.4759586411 12.9514934503
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.901021625360130
|
||
@@ 6 2 -108.787461526978277
|
||
@@ 6 3 -108.554882746970350
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5326 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4577 %
|
||
|
||
Double Excitation Contribution : 3.5423 %
|
||
|
||
||T1||/||T2|| : 5.2183
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.979705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.068871 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.077509 |
|
||
| 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.044081 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.044888 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
Printed all single excitations greater than 0.196426
|
||
|
||
Printed all double excitations greater than 0.037642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6227 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6830 %
|
||
|
||
Double Excitation Contribution : 3.3170 %
|
||
|
||
||T1||/||T2|| : 5.3989
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.979206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.057575 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.061093 |
|
||
| 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.047877 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.038546 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.196655
|
||
|
||
Printed all double excitations greater than 0.036425
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.3414 %
|
||
|
||
Double Excitation Contribution : 65.6586 %
|
||
|
||
||T1||/||T2|| : 0.7232
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | 0.571284 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.614090 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.250431 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.178975 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.384354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.117203
|
||
|
||
Printed all double excitations greater than 0.162060
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.475959
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136430 3.712452
|
||
2 0.249381 6.786012
|
||
3 0.480032 13.062339
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.480032
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136062 3.702424
|
||
2 0.249042 6.776786
|
||
3 0.479798 13.055963
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.479798
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136082 3.702979
|
||
2 0.249061 6.777300
|
||
3 0.479814 13.056413
|
||
|
||
Converged root to diff. -0.000017 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.551027041348803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2917 %
|
||
|
||
Double Excitation Contribution : 3.7083 %
|
||
|
||
||T1||/||T2|| : 5.0957
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.978839 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.069903 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.082450 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.038870 |
|
||
| 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.043638 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.046542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
Printed all single excitations greater than 0.196257
|
||
|
||
Printed all double excitations greater than 0.038514
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6536 %
|
||
|
||
Double Excitation Contribution : 3.3464 %
|
||
|
||
||T1||/||T2|| : 5.3743
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.978984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.057261 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.061351 |
|
||
| 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.047458 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.038615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
Printed all single excitations greater than 0.196625
|
||
|
||
Printed all double excitations greater than 0.036586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0564 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.1814 %
|
||
|
||
Double Excitation Contribution : 64.8186 %
|
||
|
||
||T1||/||T2|| : 0.7367
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 1 | 1 | | 0.577642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.609653 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.246376 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.177410 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.384023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.118628
|
||
|
||
Printed all double excitations greater than 0.161020
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.249061
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.152459 4.148622
|
||
2 0.264735 7.203810
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.264735
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.151576 4.124606
|
||
2 0.263862 7.180057
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.263862
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.151624 4.125904
|
||
2 0.263910 7.181345
|
||
|
||
Converged root to diff. -0.000047 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.766931821179270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8522 %
|
||
|
||
Double Excitation Contribution : 4.1478 %
|
||
|
||
||T1||/||T2|| : 4.8072
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.976466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.072282 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.094318 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.046227 |
|
||
| 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.042205 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.050764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.195808
|
||
|
||
Printed all double excitations greater than 0.040732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5749 %
|
||
|
||
Double Excitation Contribution : 3.4251 %
|
||
|
||
||T1||/||T2|| : 5.3100
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.978331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | 11 | 0.056305 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.061659 |
|
||
| 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.046260 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.038642 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.196545
|
||
|
||
Printed all double excitations greater than 0.037014
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.151624
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157414 4.283448
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.157414
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157140 4.276001
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.157140
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157153 4.276339
|
||
|
||
Converged root to diff. -0.000012 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.873688826596677
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6898 %
|
||
|
||
Double Excitation Contribution : 4.3102 %
|
||
|
||
||T1||/||T2|| : 4.7118
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.975550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.073034 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.098353 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.048630 |
|
||
| 2 1 5 1 | 2 1 1 1 | 15 1 | 314 | 0.041562 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.052273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
Printed all single excitations greater than 0.195642
|
||
|
||
Printed all double excitations greater than 0.041522
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.567740
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0921015157 2.5062097294
|
||
2 0.2050432534 5.5795107474
|
||
3 0.4936610301 13.4331999598
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.938739872366725
|
||
@@ 6 2 -108.825798134664780
|
||
@@ 6 3 -108.537180357935483
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5062 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1746 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1541 % / 0.6713 %
|
||
|
||
||T1||/||T2|| : 10.9612
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.987461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027281 |
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.020821 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.019169 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.026379 |
|
||
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | -0.021624 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.019573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.199173
|
||
|
||
|
||
Printed all double excitations greater than 0.018171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2019 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0860 % / 0.7121 %
|
||
|
||
||T1||/||T2|| : 11.1489
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.985548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.029806 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.020927 |
|
||
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.028028 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.018132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.199200
|
||
|
||
|
||
Printed all double excitations greater than 0.017867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.8830 %
|
||
|
||
Double Excitation Contribution (+/-): 8.4330 % / 76.6840 %
|
||
|
||
||T1||/||T2|| : 0.4182
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | -0.115016 |
|
||
| 6 1 | 1 1 | 1 | | 0.358342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.647967 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.234382 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.519951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9417
|
||
|
||
|
||
Printed all single excitations greater than 0.077157
|
||
|
||
|
||
Printed all double excitations greater than 0.184518
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.493661
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.098278 2.674286
|
||
2 0.210441 5.726396
|
||
3 0.499681 13.597014
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.499681
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.097824 2.661939
|
||
2 0.210039 5.715462
|
||
3 0.499223 13.584543
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.499223
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.097859 2.662875
|
||
2 0.210069 5.716282
|
||
3 0.499263 13.585627
|
||
|
||
Converged root to diff. -0.000040 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.531578766978143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1611 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1502 % / 0.6887 %
|
||
|
||
||T1||/||T2|| : 10.8722
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.987231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026822 |
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.021121 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.020018 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.027780 |
|
||
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | -0.021548 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.019050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.199159
|
||
|
||
|
||
Printed all double excitations greater than 0.018318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7163 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1995 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0851 % / 0.7154 %
|
||
|
||
||T1||/||T2|| : 11.1321
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.985492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.029612 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.021159 |
|
||
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.027858 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.018098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.199198
|
||
|
||
|
||
Printed all double excitations greater than 0.017894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.9465 %
|
||
|
||
Double Excitation Contribution (+/-): 8.0041 % / 75.0494 %
|
||
|
||
||T1||/||T2|| : 0.4517
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | -0.115519 |
|
||
| 6 1 | 1 1 | 1 | | 0.387262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.634751 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.228026 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.524296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9450
|
||
|
||
|
||
Printed all single excitations greater than 0.082332
|
||
|
||
|
||
Printed all double excitations greater than 0.182267
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.210069
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.114060 3.103742
|
||
2 0.225062 6.124245
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.225062
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.113428 3.086525
|
||
2 0.224460 6.107864
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.224460
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.113453 3.087218
|
||
2 0.224484 6.108514
|
||
|
||
Converged root to diff. -0.000024 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.806357616538278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0872 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1213 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1396 % / 0.7391 %
|
||
|
||
||T1||/||T2|| : 10.6209
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.986521 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.025461 |
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.021877 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.022201 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.031312 |
|
||
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | -0.021217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.199119
|
||
|
||
|
||
Printed all double excitations greater than 0.018748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1085 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1934 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0828 % / 0.7238 %
|
||
|
||
||T1||/||T2|| : 11.0895
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.985280 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.028912 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.021693 |
|
||
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | 0.027242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.199192
|
||
|
||
|
||
Printed all double excitations greater than 0.017962
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.113453
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.117745 3.204017
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.117745
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.117594 3.199898
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.117594
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.117599 3.200044
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.913241927469429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1107 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1366 % / 0.7527 %
|
||
|
||
||T1||/||T2|| : 10.5569
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.986295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.025057 |
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022051 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.022762 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.032149 |
|
||
| 2 1 5 1 | 2 1 1 1 | 15 1 | (-) 314 | -0.021075 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.199109
|
||
|
||
|
||
Printed all double excitations greater than 0.018860
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.542757
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1298197627 3.5325754404
|
||
2 0.2433798611 6.6227029084
|
||
3 0.4759586411 12.9514934503
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.901021625360130
|
||
@@ 7 2 -108.787461526978291
|
||
@@ 7 3 -108.554882746970350
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5326 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4577 %
|
||
|
||
Double Excitation Contribution : 3.5423 %
|
||
|
||
||T1||/||T2|| : 5.2183
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.979705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.068871 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.077509 |
|
||
| 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.044081 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.044888 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
Printed all single excitations greater than 0.196426
|
||
|
||
Printed all double excitations greater than 0.037642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6227 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6830 %
|
||
|
||
Double Excitation Contribution : 3.3170 %
|
||
|
||
||T1||/||T2|| : 5.3989
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.979206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.057575 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.061093 |
|
||
| 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.047877 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.038546 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.196655
|
||
|
||
Printed all double excitations greater than 0.036425
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.3414 %
|
||
|
||
Double Excitation Contribution : 65.6586 %
|
||
|
||
||T1||/||T2|| : 0.7232
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | 0.571284 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.250431 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.614090 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.178975 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.384354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.117203
|
||
|
||
Printed all double excitations greater than 0.162060
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.475959
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136430 3.712452
|
||
2 0.249381 6.786012
|
||
3 0.480032 13.062339
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.480032
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136062 3.702424
|
||
2 0.249042 6.776786
|
||
3 0.479798 13.055963
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.479798
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136082 3.702979
|
||
2 0.249061 6.777300
|
||
3 0.479814 13.056413
|
||
|
||
Converged root to diff. -0.000017 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.551027041348803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2917 %
|
||
|
||
Double Excitation Contribution : 3.7083 %
|
||
|
||
||T1||/||T2|| : 5.0957
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.978839 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.069903 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.038870 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.082450 |
|
||
| 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.043638 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.046542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
Printed all single excitations greater than 0.196257
|
||
|
||
Printed all double excitations greater than 0.038514
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6536 %
|
||
|
||
Double Excitation Contribution : 3.3464 %
|
||
|
||
||T1||/||T2|| : 5.3743
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.978984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.057261 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.061351 |
|
||
| 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.047458 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.038615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
Printed all single excitations greater than 0.196625
|
||
|
||
Printed all double excitations greater than 0.036586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0564 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.1814 %
|
||
|
||
Double Excitation Contribution : 64.8186 %
|
||
|
||
||T1||/||T2|| : 0.7367
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 1 | 1 | | 0.577642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.246376 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.609653 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.177410 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.384023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.118628
|
||
|
||
Printed all double excitations greater than 0.161020
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.249061
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.152459 4.148622
|
||
2 0.264735 7.203810
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.264735
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.151576 4.124606
|
||
2 0.263862 7.180057
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.263862
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.151624 4.125904
|
||
2 0.263910 7.181345
|
||
|
||
Converged root to diff. -0.000047 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.766931821179270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8522 %
|
||
|
||
Double Excitation Contribution : 4.1478 %
|
||
|
||
||T1||/||T2|| : 4.8072
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.976466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.072282 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.046227 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.094318 |
|
||
| 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.042205 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.050764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.195808
|
||
|
||
Printed all double excitations greater than 0.040732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5749 %
|
||
|
||
Double Excitation Contribution : 3.4251 %
|
||
|
||
||T1||/||T2|| : 5.3100
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.978331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | 11 | 0.056305 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.061659 |
|
||
| 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.046260 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.038642 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.196545
|
||
|
||
Printed all double excitations greater than 0.037014
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.151624
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157414 4.283448
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.157414
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157140 4.276001
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.157140
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157153 4.276339
|
||
|
||
Converged root to diff. -0.000012 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.873688826596691
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6898 %
|
||
|
||
Double Excitation Contribution : 4.3102 %
|
||
|
||
||T1||/||T2|| : 4.7118
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.975550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.073034 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.048630 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.098353 |
|
||
| 3 1 5 1 | 2 1 1 1 | 15 1 | 419 | 0.041562 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.052273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
Printed all single excitations greater than 0.195642
|
||
|
||
Printed all double excitations greater than 0.041522
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.567740
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0921015157 2.5062097294
|
||
2 0.2050432534 5.5795107474
|
||
3 0.4936610301 13.4331999598
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.938739872366725
|
||
@@ 7 2 -108.825798134664780
|
||
@@ 7 3 -108.537180357935483
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5062 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1746 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1541 % / 0.6713 %
|
||
|
||
||T1||/||T2|| : 10.9612
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.987461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.027281 |
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.020821 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.026379 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.019169 |
|
||
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | -0.021624 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.019573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.199173
|
||
|
||
|
||
Printed all double excitations greater than 0.018171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2019 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0860 % / 0.7121 %
|
||
|
||
||T1||/||T2|| : 11.1489
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.985548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.029806 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.020927 |
|
||
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.028028 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.018132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.199200
|
||
|
||
|
||
Printed all double excitations greater than 0.017867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.8830 %
|
||
|
||
Double Excitation Contribution (+/-): 8.4330 % / 76.6840 %
|
||
|
||
||T1||/||T2|| : 0.4182
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | -0.115016 |
|
||
| 7 1 | 1 1 | 1 | | 0.358342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.234382 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.647967 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.519951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9417
|
||
|
||
|
||
Printed all single excitations greater than 0.077157
|
||
|
||
|
||
Printed all double excitations greater than 0.184518
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.493661
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.098278 2.674286
|
||
2 0.210441 5.726396
|
||
3 0.499681 13.597014
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.499681
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.097824 2.661939
|
||
2 0.210039 5.715462
|
||
3 0.499223 13.584543
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.499223
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.097859 2.662875
|
||
2 0.210069 5.716282
|
||
3 0.499263 13.585627
|
||
|
||
Converged root to diff. -0.000040 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.531578766978143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1611 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1502 % / 0.6887 %
|
||
|
||
||T1||/||T2|| : 10.8722
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.987231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.026822 |
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.021121 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.027780 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.020018 |
|
||
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | -0.021548 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.019050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.199159
|
||
|
||
|
||
Printed all double excitations greater than 0.018318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7163 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1995 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0851 % / 0.7154 %
|
||
|
||
||T1||/||T2|| : 11.1321
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.985492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.029612 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.021159 |
|
||
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.027858 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.018098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.199198
|
||
|
||
|
||
Printed all double excitations greater than 0.017894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.9465 %
|
||
|
||
Double Excitation Contribution (+/-): 8.0041 % / 75.0494 %
|
||
|
||
||T1||/||T2|| : 0.4517
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | -0.115519 |
|
||
| 7 1 | 1 1 | 1 | | 0.387262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.228026 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.634751 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.524296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9450
|
||
|
||
|
||
Printed all single excitations greater than 0.082332
|
||
|
||
|
||
Printed all double excitations greater than 0.182267
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.210069
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.114060 3.103742
|
||
2 0.225062 6.124245
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.225062
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.113428 3.086525
|
||
2 0.224460 6.107864
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.224460
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.113453 3.087218
|
||
2 0.224484 6.108514
|
||
|
||
Converged root to diff. -0.000024 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.806357616538278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0872 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1213 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1396 % / 0.7391 %
|
||
|
||
||T1||/||T2|| : 10.6209
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.986521 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.025461 |
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.021877 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.031312 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.022201 |
|
||
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | -0.021217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.199119
|
||
|
||
|
||
Printed all double excitations greater than 0.018748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1085 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1934 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0828 % / 0.7238 %
|
||
|
||
||T1||/||T2|| : 11.0895
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.985280 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.028912 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.021693 |
|
||
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | 0.027242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.199192
|
||
|
||
|
||
Printed all double excitations greater than 0.017962
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.113453
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.117745 3.204017
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.117745
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.117594 3.199898
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.117594
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.117599 3.200044
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.913241927469429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1107 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1366 % / 0.7527 %
|
||
|
||
||T1||/||T2|| : 10.5569
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.986295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (+) 89 | 0.025057 |
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | 0.022051 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.032149 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.022762 |
|
||
| 3 1 5 1 | 2 1 1 1 | 15 1 | (-) 419 | -0.021075 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.199109
|
||
|
||
|
||
Printed all double excitations greater than 0.018860
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 740
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.879479
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 -0.0512776410 -1.3953355894
|
||
2 -0.0101980405 -0.2775027994
|
||
3 0.7003984899 19.0588124081
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.082119028999472
|
||
@@ 8 2 -109.041039428587496
|
||
@@ 8 3 -108.330442898168315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : -1.3953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0153 %
|
||
|
||
Double Excitation Contribution : 1.9847 %
|
||
|
||
||T1||/||T2|| : 7.0275
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.699732 |
|
||
| 7 2 | 1 1 | 3 | | -0.699732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.029074 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.031410 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.031410 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.029074 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
Printed all single excitations greater than 0.198005
|
||
|
||
Printed all double excitations greater than 0.028176
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : -0.2775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8983 %
|
||
|
||
Double Excitation Contribution : 3.1017 %
|
||
|
||
||T1||/||T2|| : 5.5893
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.695888 |
|
||
| 7 2 | 1 1 | 3 | | 0.695888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.074493 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.074493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
Printed all single excitations greater than 0.196874
|
||
|
||
Printed all double excitations greater than 0.035224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4192 %
|
||
|
||
Double Excitation Contribution : 99.5808 %
|
||
|
||
||T1||/||T2|| : 0.0649
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.024819 |
|
||
| 7 2 | 1 1 | 3 | | 0.024819 |
|
||
| 8 1 | 1 2 | 2 | | 0.051399 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.690916 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.690920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.012949
|
||
|
||
Printed all double excitations greater than 0.199580
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.700398
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.034057 0.926725
|
||
2 0.064126 1.744959
|
||
3 0.734544 19.987950
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.734544
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.022531 0.613106
|
||
2 0.053918 1.467177
|
||
3 0.729245 19.843761
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.729245
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.024420 0.664495
|
||
2 0.055586 1.512585
|
||
3 0.730095 19.866891
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.730095
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.024122 0.656385
|
||
2 0.055323 1.505415
|
||
3 0.729959 19.863198
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.729959
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.024169 0.657663
|
||
2 0.055365 1.506553
|
||
3 0.729981 19.863784
|
||
|
||
Converged root to diff. -0.000022 for root 3 in 6 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.300860729530712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.6577 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4154 %
|
||
|
||
Double Excitation Contribution : 1.5846 %
|
||
|
||
||T1||/||T2|| : 7.8809
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.700916 |
|
||
| 7 2 | 1 1 | 3 | | -0.700916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.006391 |
|
||
| 5 4 1 1 | 4 1 1 1 | 4 1 | 4 | 0.008012 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.006391 |
|
||
| 5 4 1 1 | 6 1 1 1 | 6 1 | 6 | -0.008012 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.005715 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.005715 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.005542 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.005542 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.012221 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.012221 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.011757 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013756 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.015597 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.015194 |
|
||
| 5 2 1 3 | 4 1 2 1 | 10 5 | 102 | 0.005722 |
|
||
| 5 2 1 3 | 6 1 2 1 | 12 5 | 104 | -0.005525 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.015597 |
|
||
| 5 2 1 3 | 2 2 2 1 | 8 6 | 123 | 0.005525 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | 125 | -0.005722 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.011757 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.009589 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.009589 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013756 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.015194 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.012949 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022006 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 4 | 209 | 0.006150 |
|
||
| 5 3 2 1 | 3 1 1 1 | 9 1 | 170 | 0.022006 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.005068 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.005950 |
|
||
| 5 3 2 1 | 3 2 1 1 | 9 2 | 185 | 0.005663 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006589 |
|
||
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.006136 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.006150 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.009661 |
|
||
| 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.006174 |
|
||
| 6 1 1 3 | 3 1 2 1 | 6 6 | 242 | -0.005081 |
|
||
| 6 1 1 3 | 1 2 1 1 | 1 7 | 252 | 0.005115 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006146 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 9 | 286 | 0.008645 |
|
||
| 6 1 1 3 | 1 5 2 1 | 4 10 | 300 | -0.005267 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.006348 |
|
||
| 5 1 2 3 | 6 1 1 1 | 12 6 | 248 | -0.006348 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024011 |
|
||
| 2 1 5 3 | 2 4 1 1 | 15 9 | 296 | -0.005267 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024011 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006146 |
|
||
| 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | -0.005060 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | 325 | -0.008645 |
|
||
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008142 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.012949 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 4 | 403 | 0.006150 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.006150 |
|
||
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.006136 |
|
||
| 5 2 3 1 | 1 1 1 1 | 8 1 | 364 | 0.022006 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022006 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.005068 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.005950 |
|
||
| 5 2 3 1 | 2 2 1 1 | 9 2 | 380 | -0.005663 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006589 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.009661 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.006174 |
|
||
| 7 1 1 2 | 1 3 2 1 | 4 7 | 450 | 0.005081 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006146 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | 441 | 0.008645 |
|
||
| 5 1 3 2 | 2 3 1 1 | 9 7 | 455 | -0.006348 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.006348 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024011 |
|
||
| 3 1 5 2 | 1 3 1 1 | 14 7 | 460 | -0.005115 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006146 |
|
||
| 7 4 1 3 | 2 1 1 1 | 2 10 | 493 | 0.008645 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024011 |
|
||
| 7 6 1 5 | 1 1 1 1 | 1 11 | 507 | -0.005267 |
|
||
| 7 6 1 5 | 3 1 1 1 | 3 11 | 509 | 0.005267 |
|
||
| 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | 0.005060 |
|
||
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008142 |
|
||
| 8 1 1 1 | 1 1 2 2 | 2 6 | 598 | 0.009940 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.024452 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.018807 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013756 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.006877 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.011348 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.007038 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.006690 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006311 |
|
||
| 6 1 3 1 | 3 5 1 1 | 8 5 | 595 | 0.011757 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.012865 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.013994 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008665 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.018404 |
|
||
| 6 1 3 1 | 2 5 1 2 | 7 10 | 639 | -0.005209 |
|
||
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006875 |
|
||
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.007072 |
|
||
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.009814 |
|
||
| 7 2 2 2 | 3 2 1 1 | 5 12 | 655 | 0.011757 |
|
||
| 6 2 3 2 | 3 2 1 1 | 8 12 | 658 | -0.009940 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013756 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.013994 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.012865 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008665 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.024452 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.006877 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.011348 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.006690 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006311 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006875 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.009814 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.018807 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | 699 | 0.005209 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.018404 |
|
||
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.007072 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.007038 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9984
|
||
|
||
Printed all single excitations greater than 0.198409
|
||
|
||
Printed all double excitations greater than 0.005035
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.5066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1301 %
|
||
|
||
Double Excitation Contribution : 2.8699 %
|
||
|
||
||T1||/||T2|| : 5.8176
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.696525 |
|
||
| 7 2 | 1 1 | 3 | | 0.696525 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.076650 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.076650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
Printed all single excitations greater than 0.197109
|
||
|
||
Printed all double excitations greater than 0.033882
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4375 %
|
||
|
||
Double Excitation Contribution : 99.5625 %
|
||
|
||
||T1||/||T2|| : 0.0663
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.025058 |
|
||
| 7 2 | 1 1 | 3 | | 0.025058 |
|
||
| 8 1 | 1 2 | 2 | | 0.053560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.688368 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.688368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.013228
|
||
|
||
Printed all double excitations greater than 0.199562
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.055365
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.129906 3.534914
|
||
2 0.151489 4.122217
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.151489
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.122444 3.331883
|
||
2 0.144514 3.932431
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.144514
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.123026 3.347714
|
||
2 0.145057 3.947202
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.145057
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.122983 3.346530
|
||
2 0.145016 3.946095
|
||
|
||
Converged root to diff. 0.000041 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.885825059217950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1728 %
|
||
|
||
Double Excitation Contribution : 1.8272 %
|
||
|
||
||T1||/||T2|| : 7.3300
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.699408 |
|
||
| 7 2 | 1 1 | 3 | | -0.699408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.007300 |
|
||
| 5 4 1 1 | 4 1 1 1 | 4 1 | 4 | 0.008226 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.007300 |
|
||
| 5 4 1 1 | 6 1 1 1 | 6 1 | 6 | -0.008226 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.005568 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.005568 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.012125 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.012125 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.012736 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.012736 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012082 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.024338 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.021804 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.006346 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014108 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016674 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.015859 |
|
||
| 5 2 1 3 | 4 1 2 1 | 10 5 | 102 | 0.005609 |
|
||
| 5 2 1 3 | 6 1 2 1 | 12 5 | 104 | -0.005414 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016674 |
|
||
| 5 2 1 3 | 2 2 2 1 | 8 6 | 123 | 0.005414 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | 125 | -0.005609 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012082 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.009808 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.021804 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.006346 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.024338 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.009808 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014108 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.015859 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.013348 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022672 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 4 | 209 | 0.006704 |
|
||
| 5 3 2 1 | 3 1 1 1 | 9 1 | 170 | 0.022672 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.005611 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006748 |
|
||
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.006319 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.006704 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.009913 |
|
||
| 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.006233 |
|
||
| 6 1 1 3 | 3 1 2 1 | 6 6 | 242 | -0.007724 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006263 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 9 | 286 | 0.008489 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.007561 |
|
||
| 5 1 2 3 | 6 1 1 1 | 12 6 | 248 | -0.007561 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024717 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024717 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006263 |
|
||
| 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | -0.005714 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | 325 | -0.008489 |
|
||
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008415 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.013348 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 4 | 403 | 0.006704 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.006704 |
|
||
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.006319 |
|
||
| 5 2 3 1 | 1 1 1 1 | 8 1 | 364 | 0.022672 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022672 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.005611 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006748 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.009913 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.006233 |
|
||
| 7 1 1 2 | 1 3 2 1 | 4 7 | 450 | 0.007724 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006263 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | 441 | 0.008489 |
|
||
| 5 1 3 2 | 2 3 1 1 | 9 7 | 455 | -0.007561 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.007561 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024717 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006263 |
|
||
| 7 4 1 3 | 2 1 1 1 | 2 10 | 493 | 0.008489 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024717 |
|
||
| 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | 0.005714 |
|
||
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008415 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.015352 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.019993 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014108 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007030 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.011664 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.007405 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.007007 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006353 |
|
||
| 6 1 3 1 | 3 5 1 1 | 8 5 | 595 | 0.012082 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.008120 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.005543 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.010654 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008871 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019179 |
|
||
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006839 |
|
||
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.007035 |
|
||
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.010154 |
|
||
| 7 2 2 2 | 3 2 1 1 | 5 12 | 655 | 0.012082 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014108 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.010654 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.008120 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008871 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.005543 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.015352 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007030 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.011664 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.007007 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006353 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006839 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.010154 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.019993 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019179 |
|
||
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.007035 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.007405 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9972
|
||
|
||
Printed all single excitations greater than 0.198164
|
||
|
||
Printed all double excitations greater than 0.005407
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9461 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6956 %
|
||
|
||
Double Excitation Contribution : 3.3044 %
|
||
|
||
||T1||/||T2|| : 5.4095
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.694372 |
|
||
| 7 2 | 1 1 | 3 | | 0.694372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.077027 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.077027 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.196668
|
||
|
||
Printed all double excitations greater than 0.036356
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.122983
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.124781 3.395453
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.124781
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.124637 3.391545
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.124637
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.124648 3.391848
|
||
|
||
Converged root to diff. -0.000011 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.906193254379701
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3918 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1610 %
|
||
|
||
Double Excitation Contribution : 1.8390 %
|
||
|
||
||T1||/||T2|| : 7.3060
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.699350 |
|
||
| 7 2 | 1 1 | 3 | | -0.699350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.007322 |
|
||
| 5 4 1 1 | 4 1 1 1 | 4 1 | 4 | 0.008227 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.007322 |
|
||
| 5 4 1 1 | 6 1 1 1 | 6 1 | 6 | -0.008227 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | -0.005567 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | 0.005567 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | -0.012243 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | 0.012243 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.012746 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.012746 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012085 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.024751 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.022152 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.006422 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014111 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.016691 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.015868 |
|
||
| 5 2 1 3 | 4 1 2 1 | 10 5 | 102 | 0.005607 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.016691 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | 125 | -0.005607 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012085 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | 129 | 0.009815 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.022152 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.006422 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.024751 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | 131 | -0.009815 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014111 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.015868 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.013353 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022680 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 4 | 209 | 0.006713 |
|
||
| 5 3 2 1 | 3 1 1 1 | 9 1 | 170 | 0.022680 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.005600 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | 202 | 0.006749 |
|
||
| 5 3 2 1 | 1 2 1 2 | 7 4 | 213 | 0.006321 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.006713 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.009916 |
|
||
| 6 1 1 3 | 2 1 2 1 | 5 6 | 241 | 0.006233 |
|
||
| 6 1 1 3 | 3 1 2 1 | 6 6 | 242 | -0.007775 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006265 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 9 | 286 | 0.008485 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.007581 |
|
||
| 5 1 2 3 | 6 1 1 1 | 12 6 | 248 | -0.007581 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.024725 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.024725 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006265 |
|
||
| 5 7 2 5 | 4 2 1 1 | 10 12 | 336 | -0.005726 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | 325 | -0.008485 |
|
||
| 2 7 5 5 | 2 2 1 1 | 15 12 | 341 | 0.008419 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.013353 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 4 | 403 | 0.006713 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.006713 |
|
||
| 8 2 2 1 | 1 2 1 2 | 7 4 | 408 | -0.006321 |
|
||
| 5 2 3 1 | 1 1 1 1 | 8 1 | 364 | 0.022680 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022680 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.005600 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | 397 | -0.006749 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.009916 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 7 | 449 | -0.006233 |
|
||
| 7 1 1 2 | 1 3 2 1 | 4 7 | 450 | 0.007775 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006265 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | 441 | 0.008485 |
|
||
| 5 1 3 2 | 2 3 1 1 | 9 7 | 455 | -0.007581 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.007581 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.024725 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006265 |
|
||
| 7 4 1 3 | 2 1 1 1 | 2 10 | 493 | 0.008485 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.024725 |
|
||
| 5 6 3 5 | 2 2 1 1 | 9 12 | 530 | 0.005726 |
|
||
| 3 6 5 5 | 2 2 1 1 | 15 12 | 536 | -0.008419 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.015175 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.020007 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014111 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007030 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.011666 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.007408 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.007011 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006351 |
|
||
| 6 1 3 1 | 3 5 1 1 | 8 5 | 595 | 0.012085 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.008474 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.005621 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.011073 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | 0.008873 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.019184 |
|
||
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | 0.006838 |
|
||
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.007034 |
|
||
| 7 2 2 2 | 3 1 1 1 | 5 11 | 646 | 0.010159 |
|
||
| 7 2 2 2 | 3 2 1 1 | 5 12 | 655 | 0.012085 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014111 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.011073 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.008474 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | -0.008873 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.005621 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.015175 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007030 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.011666 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.007011 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006351 |
|
||
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | -0.006838 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 706 | -0.010159 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.020007 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.019184 |
|
||
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.007034 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.007408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9972
|
||
|
||
Printed all single excitations greater than 0.198152
|
||
|
||
Printed all double excitations greater than 0.005424
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1471
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.713661
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0279126424 0.7595416362
|
||
2 0.0613075804 1.6682641262
|
||
3 0.6050554089 16.4643952007
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.002928745661862
|
||
@@ 8 2 -108.969533807610802
|
||
@@ 8 3 -108.425785979114806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.7595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5369 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0895 % / 0.3736 %
|
||
|
||
||T1||/||T2|| : 14.6601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.703754 |
|
||
| 7 2 | 1 1 | 3 | | 0.703754 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003808 |
|
||
| 5 4 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.004382 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.003808 |
|
||
| 5 4 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.004382 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.003105 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.003105 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.007234 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.007234 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.007017 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.007017 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.007217 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.004771 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.008364 |
|
||
| 5 2 1 3 | 6 1 2 1 | 12 5 | (-) 104 | -0.002799 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.004771 |
|
||
| 5 2 1 3 | 2 2 2 1 | 8 6 | (-) 123 | -0.002799 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.005314 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.006979 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.007217 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.005314 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.008364 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.006690 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011561 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.003809 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007382 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.002917 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.002876 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003459 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (-) 202 | -0.003344 |
|
||
| 5 3 2 1 | 1 2 1 2 | 7 4 | (-) 213 | -0.003127 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.002890 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.002956 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.004830 |
|
||
| 6 1 1 3 | 2 1 2 1 | 5 6 | (-) 241 | 0.003365 |
|
||
| 6 1 1 3 | 3 1 2 1 | 6 6 | (+) 242 | -0.004131 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.004774 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003199 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004066 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 9 | (-) 286 | 0.004360 |
|
||
| 6 1 1 3 | 3 5 2 1 | 6 10 | (-) 302 | -0.004823 |
|
||
| 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.003387 |
|
||
| 5 1 2 3 | 6 1 1 1 | 12 6 | (-) 248 | -0.003613 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.003664 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.005502 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.010316 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.012561 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.012346 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003038 |
|
||
| 2 7 5 5 | 2 1 1 1 | 15 11 | (-) 326 | 0.003991 |
|
||
| 2 7 5 5 | 2 2 1 1 | 15 12 | (-) 341 | -0.004274 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.006690 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.003809 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.002890 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.007382 |
|
||
| 8 2 2 1 | 1 2 1 2 | 7 4 | (-) 408 | -0.003127 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011561 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.002917 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.002876 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003459 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (-) 397 | -0.003344 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.002956 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.004830 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 7 | (-) 449 | 0.003365 |
|
||
| 7 1 1 2 | 1 3 2 1 | 4 7 | (+) 450 | -0.004131 |
|
||
| 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.003387 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.004774 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003038 |
|
||
| 5 1 3 2 | 4 2 1 1 | 11 6 | (-) 442 | -0.003991 |
|
||
| 5 1 3 2 | 2 3 1 1 | 9 7 | (-) 455 | 0.003613 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.010316 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.012561 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.003664 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.012346 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003199 |
|
||
| 7 4 1 3 | 2 1 1 1 | 2 10 | (-) 493 | -0.004360 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004066 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.005502 |
|
||
| 7 6 1 5 | 1 1 2 1 | 4 11 | (-) 510 | -0.004823 |
|
||
| 3 6 5 5 | 2 2 1 1 | 15 12 | (-) 536 | -0.004274 |
|
||
| 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.004087 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.008732 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009842 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007152 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003643 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004849 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006044 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.003804 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003628 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003300 |
|
||
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | 0.005470 |
|
||
| 6 1 3 1 | 3 5 1 1 | 8 5 | (-) 595 | 0.006165 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.007023 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | 0.004570 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.006175 |
|
||
| 6 1 3 1 | 2 5 1 2 | 7 10 | (+) 639 | 0.003591 |
|
||
| 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.003630 |
|
||
| 7 2 2 2 | 3 1 1 1 | 5 11 | (-) 646 | 0.005243 |
|
||
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.005470 |
|
||
| 7 2 2 2 | 3 2 1 1 | 5 12 | (-) 655 | -0.006165 |
|
||
| 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.004087 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007152 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.006979 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.007023 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | 0.004570 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.008732 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003643 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004849 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006044 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003628 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003300 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 706 | 0.005243 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009842 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 699 | 0.003591 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.006175 |
|
||
| 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.003630 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.003804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9972
|
||
|
||
|
||
Printed all single excitations greater than 0.199536
|
||
|
||
|
||
Printed all double excitations greater than 0.002722
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.6683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0844 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1039 % / 0.8116 %
|
||
|
||
||T1||/||T2|| : 10.4030
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.702835 |
|
||
| 7 2 | 1 1 | 3 | | -0.702835 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.040167 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.040167 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9956
|
||
|
||
|
||
Printed all single excitations greater than 0.199082
|
||
|
||
|
||
Printed all double excitations greater than 0.019137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0419 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5380 % / 98.4202 %
|
||
|
||
||T1||/||T2|| : 0.1026
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 9 | | 0.024128 |
|
||
| 8 1 | 1 2 | 2 | | -0.096763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.690050 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.690050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.020414
|
||
|
||
|
||
Printed all double excitations greater than 0.198955
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.605055
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.044848 1.220380
|
||
2 0.077661 2.113273
|
||
3 0.612527 16.667720
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.612527
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.043866 1.193643
|
||
2 0.076701 2.087137
|
||
3 0.612044 16.654562
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.612044
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.043927 1.195315
|
||
2 0.076761 2.088773
|
||
3 0.612075 16.655408
|
||
|
||
Converged root to diff. -0.000031 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.418766371140947
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.1953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5370 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0847 % / 0.3783 %
|
||
|
||
||T1||/||T2|| : 14.6624
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.703623 |
|
||
| 7 2 | 1 1 | 3 | | 0.703623 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003911 |
|
||
| 5 4 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.004396 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.003911 |
|
||
| 5 4 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.004396 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.003103 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.003103 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.007843 |
|
||
| 1 4 5 1 | 5 1 1 2 | 23 2 | (-) 46 | -0.002781 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.007843 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 3 | (-) 48 | -0.002781 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.007071 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.007071 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.008687 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.004827 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.008397 |
|
||
| 5 2 1 3 | 6 1 2 1 | 12 5 | (-) 104 | -0.002791 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.004827 |
|
||
| 5 2 1 3 | 2 2 2 1 | 8 6 | (-) 123 | -0.002791 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.005348 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.006526 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.008687 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.005348 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.008397 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.006722 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011609 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.003846 |
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.002786 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007420 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.002947 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.002852 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003475 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (-) 202 | -0.003357 |
|
||
| 5 3 2 1 | 1 2 1 2 | 7 4 | (-) 213 | -0.003143 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.002929 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.003022 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.004848 |
|
||
| 6 1 1 3 | 2 1 2 1 | 5 6 | (-) 241 | 0.003383 |
|
||
| 6 1 1 3 | 3 1 2 1 | 6 6 | (+) 242 | -0.004409 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.004766 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003210 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004068 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 9 | (-) 286 | 0.004349 |
|
||
| 6 1 1 3 | 3 5 2 1 | 6 10 | (-) 302 | -0.004843 |
|
||
| 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.003489 |
|
||
| 5 1 2 3 | 6 1 1 1 | 12 6 | (-) 248 | -0.003714 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.003706 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.005525 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.009398 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.012776 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | 0.002748 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.012390 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003046 |
|
||
| 2 7 5 5 | 2 1 1 1 | 15 11 | (-) 326 | 0.003992 |
|
||
| 2 7 5 5 | 2 2 1 1 | 15 12 | (-) 341 | -0.004306 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.006722 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.003846 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.002929 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.002786 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.007420 |
|
||
| 8 2 2 1 | 1 2 1 2 | 7 4 | (-) 408 | -0.003143 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011609 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.002947 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.002852 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003475 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (-) 397 | -0.003357 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.003022 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.004848 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 7 | (-) 449 | 0.003383 |
|
||
| 7 1 1 2 | 1 3 2 1 | 4 7 | (+) 450 | -0.004409 |
|
||
| 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.003489 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.004766 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003046 |
|
||
| 5 1 3 2 | 4 2 1 1 | 11 6 | (-) 442 | -0.003992 |
|
||
| 5 1 3 2 | 2 3 1 1 | 9 7 | (-) 455 | 0.003714 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.009398 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.012776 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | 0.002748 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.003706 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.012390 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003210 |
|
||
| 7 4 1 3 | 2 1 1 1 | 2 10 | (-) 493 | -0.004349 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004068 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.005525 |
|
||
| 7 6 1 5 | 1 1 2 1 | 4 11 | (-) 510 | -0.004843 |
|
||
| 3 6 5 5 | 2 2 1 1 | 15 12 | (-) 536 | -0.004306 |
|
||
| 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.003777 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.007828 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009889 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007179 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003652 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004861 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006065 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.003836 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003659 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003301 |
|
||
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | 0.005494 |
|
||
| 6 1 3 1 | 3 5 1 1 | 8 5 | (-) 595 | 0.006194 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.005464 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | 0.004589 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.006230 |
|
||
| 6 1 3 1 | 2 5 1 2 | 7 10 | (+) 639 | 0.003600 |
|
||
| 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.003628 |
|
||
| 7 2 2 2 | 3 1 1 1 | 5 11 | (-) 646 | 0.005269 |
|
||
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.005494 |
|
||
| 7 2 2 2 | 3 2 1 1 | 5 12 | (-) 655 | -0.006194 |
|
||
| 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.003777 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007179 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.006526 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.005464 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | 0.004589 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.007828 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003652 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004861 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006065 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003659 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003301 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 706 | 0.005269 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009889 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 699 | 0.003600 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.006230 |
|
||
| 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.003628 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.003836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9970
|
||
|
||
|
||
Printed all single excitations greater than 0.199536
|
||
|
||
|
||
Printed all double excitations greater than 0.002722
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.0888 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0839 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0988 % / 0.8173 %
|
||
|
||
||T1||/||T2|| : 10.4000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.702716 |
|
||
| 7 2 | 1 1 | 3 | | -0.702716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.039964 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.039964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
|
||
Printed all single excitations greater than 0.199082
|
||
|
||
|
||
Printed all double excitations greater than 0.019142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6554 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0626 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5422 % / 98.3952 %
|
||
|
||
||T1||/||T2|| : 0.1036
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 9 | | 0.024618 |
|
||
| 8 1 | 1 2 | 2 | | -0.097691 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.689735 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.689735 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.020616
|
||
|
||
|
||
Printed all double excitations greater than 0.198935
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.076761
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.083730 2.278400
|
||
2 0.116839 3.179351
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.116839
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.081978 2.230722
|
||
2 0.115015 3.129726
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.115015
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.082058 2.232915
|
||
2 0.115098 3.131978
|
||
|
||
Converged root to diff. -0.000083 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.915743312703555
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5214 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0740 % / 0.4046 %
|
||
|
||
||T1||/||T2|| : 14.4199
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.703157 |
|
||
| 7 2 | 1 1 | 3 | | 0.703157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004250 |
|
||
| 5 4 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.004406 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.004250 |
|
||
| 5 4 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.004406 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.003110 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.003110 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.009423 |
|
||
| 1 4 5 1 | 5 1 1 2 | 23 2 | (-) 46 | -0.003141 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.009423 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 3 | (-) 48 | -0.003141 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.007213 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.007213 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.005120 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.011992 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.004938 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.008400 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.004938 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.005466 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.005285 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.011992 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.005120 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.005466 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.008400 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.006788 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011683 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.003920 |
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.002980 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007496 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.003006 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.002770 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003508 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (-) 202 | -0.003376 |
|
||
| 5 3 2 1 | 1 2 1 2 | 7 4 | (-) 213 | -0.003177 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.003021 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.003176 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.004881 |
|
||
| 6 1 1 3 | 2 1 2 1 | 5 6 | (-) 241 | 0.003417 |
|
||
| 6 1 1 3 | 3 1 2 1 | 6 6 | (+) 242 | -0.005112 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.004741 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003232 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004071 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 9 | (-) 286 | 0.004310 |
|
||
| 6 1 1 3 | 3 5 2 1 | 6 10 | (-) 302 | -0.004883 |
|
||
| 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.003745 |
|
||
| 5 1 2 3 | 6 1 1 1 | 12 6 | (-) 248 | -0.003952 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.003804 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.005572 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.006886 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.013134 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | 0.002790 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.012446 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003061 |
|
||
| 2 7 5 5 | 2 1 1 1 | 15 11 | (-) 326 | 0.003988 |
|
||
| 2 7 5 5 | 2 2 1 1 | 15 12 | (-) 341 | -0.004381 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.006788 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.003920 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.003021 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.002980 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.007496 |
|
||
| 8 2 2 1 | 1 2 1 2 | 7 4 | (-) 408 | -0.003177 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011683 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.003006 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.002770 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003508 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (-) 397 | -0.003376 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.003176 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.004881 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 7 | (-) 449 | 0.003417 |
|
||
| 7 1 1 2 | 1 3 2 1 | 4 7 | (+) 450 | -0.005112 |
|
||
| 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.003745 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.004741 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003061 |
|
||
| 5 1 3 2 | 4 2 1 1 | 11 6 | (-) 442 | -0.003988 |
|
||
| 5 1 3 2 | 2 3 1 1 | 9 7 | (-) 455 | 0.003952 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.006886 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.013134 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | 0.002790 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.003804 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.012446 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003232 |
|
||
| 7 4 1 3 | 2 1 1 1 | 2 10 | (-) 493 | -0.004310 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004071 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.005572 |
|
||
| 7 6 1 5 | 1 1 2 1 | 4 11 | (-) 510 | -0.004883 |
|
||
| 3 6 5 5 | 2 2 1 1 | 15 12 | (-) 536 | -0.004381 |
|
||
| 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.002872 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.005413 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009879 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007219 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003663 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004847 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006072 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.003875 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003741 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003295 |
|
||
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | 0.005546 |
|
||
| 6 1 3 1 | 3 5 1 1 | 8 5 | (-) 595 | 0.006245 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.004720 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | 0.004630 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.006285 |
|
||
| 6 1 3 1 | 2 5 1 2 | 7 10 | (+) 639 | 0.003613 |
|
||
| 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.003616 |
|
||
| 7 2 2 2 | 3 1 1 1 | 5 11 | (-) 646 | 0.005331 |
|
||
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.005546 |
|
||
| 7 2 2 2 | 3 2 1 1 | 5 12 | (-) 655 | -0.006245 |
|
||
| 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.002872 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007219 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.005285 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.004720 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | 0.004630 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.005413 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003663 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004847 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006072 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003741 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003295 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 706 | 0.005331 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009879 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 699 | 0.003613 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.006285 |
|
||
| 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.003616 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.003875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9964
|
||
|
||
|
||
Printed all single excitations greater than 0.199521
|
||
|
||
|
||
Printed all double excitations greater than 0.002767
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1320 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0804 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0875 % / 0.8321 %
|
||
|
||
||T1||/||T2|| : 10.3801
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.702327 |
|
||
| 7 2 | 1 1 | 3 | | -0.702327 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.038723 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.038723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.199078
|
||
|
||
|
||
Printed all double excitations greater than 0.019179
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.082058
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.083506 2.272307
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.083506
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.083445 2.270654
|
||
|
||
Converged root to diff. 0.000061 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.947396368032102
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5204 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0737 % / 0.4059 %
|
||
|
||
||T1||/||T2|| : 14.4050
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.703134 |
|
||
| 7 2 | 1 1 | 3 | | 0.703134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004263 |
|
||
| 5 4 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.004406 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.004263 |
|
||
| 5 4 1 1 | 6 1 1 1 | 6 1 | (-) 6 | -0.004406 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.003110 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.003110 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | 0.009485 |
|
||
| 1 4 5 1 | 5 1 1 2 | 23 2 | (-) 46 | -0.003157 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | 0.009485 |
|
||
| 5 3 1 2 | 2 1 1 1 | 2 3 | (-) 48 | -0.003157 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.007216 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.007216 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.005255 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.012111 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.004938 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.008393 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.004938 |
|
||
| 6 2 2 3 | 2 2 1 1 | 14 6 | (-) 129 | -0.005470 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.005233 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.012111 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.005255 |
|
||
| 7 2 3 3 | 1 2 1 1 | 16 6 | (-) 131 | -0.005470 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.008393 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.006790 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011684 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | 0.003921 |
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.002983 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.007498 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.003007 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003509 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (-) 202 | -0.003376 |
|
||
| 5 3 2 1 | 1 2 1 2 | 7 4 | (-) 213 | -0.003179 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.003024 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | 0.003179 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.004882 |
|
||
| 6 1 1 3 | 2 1 2 1 | 5 6 | (-) 241 | 0.003417 |
|
||
| 6 1 1 3 | 3 1 2 1 | 6 6 | (+) 242 | -0.005142 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.004738 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003233 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004071 |
|
||
| 6 1 1 3 | 2 4 2 1 | 5 9 | (-) 286 | 0.004308 |
|
||
| 6 1 1 3 | 3 5 2 1 | 6 10 | (-) 302 | -0.004885 |
|
||
| 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.003755 |
|
||
| 5 1 2 3 | 6 1 1 1 | 12 6 | (-) 248 | -0.003957 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.003807 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.005574 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.006796 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.013130 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | 0.002788 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.012447 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003061 |
|
||
| 2 7 5 5 | 2 1 1 1 | 15 11 | (-) 326 | 0.003988 |
|
||
| 2 7 5 5 | 2 2 1 1 | 15 12 | (-) 341 | -0.004384 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.006790 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | 0.003921 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.003024 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.002983 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.007498 |
|
||
| 8 2 2 1 | 1 2 1 2 | 7 4 | (-) 408 | -0.003179 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011684 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.003007 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003509 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (-) 397 | -0.003376 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | 0.003179 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.004882 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 7 | (-) 449 | 0.003417 |
|
||
| 7 1 1 2 | 1 3 2 1 | 4 7 | (+) 450 | -0.005142 |
|
||
| 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.003755 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.004738 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003061 |
|
||
| 5 1 3 2 | 4 2 1 1 | 11 6 | (-) 442 | -0.003988 |
|
||
| 5 1 3 2 | 2 3 1 1 | 9 7 | (-) 455 | 0.003957 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.006796 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.013130 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | 0.002788 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.003807 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.012447 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003233 |
|
||
| 7 4 1 3 | 2 1 1 1 | 2 10 | (-) 493 | -0.004308 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004071 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.005574 |
|
||
| 7 6 1 5 | 1 1 2 1 | 4 11 | (-) 510 | -0.004885 |
|
||
| 3 6 5 5 | 2 2 1 1 | 15 12 | (-) 536 | -0.004384 |
|
||
| 8 1 1 1 | 1 1 2 2 | 2 6 | (+) 598 | -0.002827 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.005331 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009872 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007220 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003665 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004845 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006070 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.003872 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003745 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003296 |
|
||
| 6 1 3 1 | 3 5 1 1 | 8 5 | (+) 595 | 0.005548 |
|
||
| 6 1 3 1 | 3 5 1 1 | 8 5 | (-) 595 | 0.006246 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.004873 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | 0.004632 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.006283 |
|
||
| 6 1 3 1 | 2 5 1 2 | 7 10 | (+) 639 | 0.003612 |
|
||
| 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.003614 |
|
||
| 7 2 2 2 | 3 1 1 1 | 5 11 | (-) 646 | 0.005334 |
|
||
| 7 2 2 2 | 3 2 1 1 | 5 12 | (+) 655 | -0.005548 |
|
||
| 7 2 2 2 | 3 2 1 1 | 5 12 | (-) 655 | -0.006246 |
|
||
| 6 2 3 2 | 3 2 1 1 | 8 12 | (+) 658 | -0.002827 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007220 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.005233 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.004873 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | 0.004632 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.005331 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003665 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004845 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006070 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003745 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003296 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 706 | 0.005334 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009872 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 699 | 0.003612 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.006283 |
|
||
| 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.003614 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.003872 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9964
|
||
|
||
|
||
Printed all single excitations greater than 0.199520
|
||
|
||
|
||
Printed all double excitations greater than 0.002770
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.4882691073
|
||
Total MP2 energy: -109.1284983240
|
||
Total CC2 energy: -109.1893984308
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5843285 | 15.90039 | 128245.282 | 78.86 |
|
||
| ^1Ag | 2 | 0.6936388 | 18.87487 | 152236.112 | 23.13 |
|
||
| ^1Ag | 3 | 0.7281997 | 19.81532 | 159821.363 | 20.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5306864 | 14.44071 | 116472.197 | 93.98 |
|
||
| ^3Ag | 2 | 0.7363661 | 20.03754 | 161613.679 | 33.09 |
|
||
| ^3Ag | 3 | 0.7374174 | 20.06615 | 161844.400 | 36.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4685743 | 12.75055 | 102840.164 | 72.72 |
|
||
| ^1B3u | 2 | 0.8487287 | 23.09508 | 186274.410 | 45.33 |
|
||
| ^1B3u | 3 | 0.8715337 | 23.71564 | 191279.530 | 0.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4123917 | 11.22175 | 90509.508 | 93.69 |
|
||
| ^3B3u | 2 | 0.8162944 | 22.21250 | 179155.915 | 62.93 |
|
||
| ^3B3u | 3 | 0.8715265 | 23.71544 | 191277.953 | 0.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4685741 | 12.75055 | 102840.119 | 72.72 |
|
||
| ^1B2u | 2 | 0.8487285 | 23.09508 | 186274.377 | 45.33 |
|
||
| ^1B2u | 3 | 0.8715337 | 23.71564 | 191279.530 | 0.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4123922 | 11.22176 | 90509.626 | 93.69 |
|
||
| ^3B2u | 2 | 0.8162945 | 22.21250 | 179155.932 | 62.93 |
|
||
| ^3B2u | 3 | 0.8715264 | 23.71544 | 191277.932 | 0.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7281998 | 19.81533 | 159821.390 | 11.48 |
|
||
| ^1B1g | 2 | 0.7338653 | 19.96949 | 161064.823 | 10.72 |
|
||
| ^1B1g | 3 | 0.7823768 | 21.28955 | 171711.850 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7331371 | 19.94967 | 160904.990 | 32.44 |
|
||
| ^3B1g | 2 | 0.7363659 | 20.03754 | 161613.632 | 33.09 |
|
||
| ^3B1g | 3 | 0.7823755 | 21.28952 | 171711.570 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.3110809 | 8.46494 | 68274.363 | 97.06 |
|
||
| ^1B1u | 2 | 0.3561493 | 9.69132 | 78165.745 | 95.54 |
|
||
| ^1B1u | 3 | 0.4653035 | 12.66155 | 102122.307 | 92.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.1725172 | 4.69443 | 37863.147 | 99.35 |
|
||
| ^3B1u | 2 | 0.2285590 | 6.21941 | 50162.902 | 99.33 |
|
||
| ^3B1u | 3 | 0.3273200 | 8.90683 | 71838.437 | 98.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2667639 | 7.25901 | 58547.901 | 93.80 |
|
||
| ^1B2g | 2 | 0.4163556 | 11.32961 | 91379.490 | 97.16 |
|
||
| ^1B2g | 3 | 0.6512265 | 17.72078 | 142927.703 | 78.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2286253 | 6.22121 | 50177.459 | 98.31 |
|
||
| ^3B2g | 2 | 0.3696249 | 10.05801 | 81123.296 | 99.17 |
|
||
| ^3B2g | 3 | 0.6350525 | 17.28066 | 139377.914 | 95.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2667639 | 7.25901 | 58547.901 | 93.80 |
|
||
| ^1B3g | 2 | 0.4163556 | 11.32961 | 91379.490 | 97.16 |
|
||
| ^1B3g | 3 | 0.6512265 | 17.72078 | 142927.703 | 78.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2286253 | 6.22121 | 50177.459 | 98.31 |
|
||
| ^3B3g | 2 | 0.3696249 | 10.05801 | 81123.296 | 99.17 |
|
||
| ^3B3g | 3 | 0.6350525 | 17.28066 | 139377.914 | 95.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2771720 | 7.54223 | 60832.222 | 97.72 |
|
||
| ^1Au | 2 | 0.3110808 | 8.46494 | 68274.353 | 97.06 |
|
||
| ^1Au | 3 | 1.1090991 | 30.18012 | 243419.104 | 84.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2285576 | 6.21937 | 50162.605 | 99.33 |
|
||
| ^3Au | 2 | 0.2708682 | 7.37070 | 59448.690 | 99.09 |
|
||
| ^3Au | 3 | 1.1063148 | 30.10436 | 242808.028 | 95.48 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.6050699269
|
||
2 ^1Ag -108.4957596621
|
||
3 ^1Ag -108.4611987145
|
||
1 ^3Ag -108.6587120486
|
||
2 ^3Ag -108.4530323230
|
||
3 ^3Ag -108.4519810776
|
||
1 ^1B3u -108.7208241613
|
||
2 ^1B3u -108.3406697628
|
||
3 ^1B3u -108.3178647580
|
||
1 ^3B3u -108.7770067673
|
||
2 ^3B3u -108.3731040122
|
||
3 ^3B3u -108.3178719411
|
||
1 ^1B2u -108.7208243691
|
||
2 ^1B2u -108.3406699123
|
||
3 ^1B2u -108.3178647582
|
||
1 ^3B2u -108.7770062252
|
||
2 ^3B2u -108.3731039353
|
||
3 ^3B2u -108.3178720379
|
||
1 ^1B1g -108.4611985885
|
||
2 ^1B1g -108.4555330930
|
||
3 ^1B1g -108.4070216696
|
||
1 ^3B1g -108.4562613464
|
||
2 ^3B1g -108.4530325365
|
||
3 ^3B1g -108.4070229427
|
||
1 ^1B1u -108.8783175431
|
||
2 ^1B1u -108.8332490891
|
||
3 ^1B1u -108.7240949593
|
||
1 ^3B1u -109.0168812364
|
||
2 ^3B1u -108.9608394287
|
||
3 ^3B1u -108.8620784244
|
||
1 ^1B2g -108.9226345611
|
||
2 ^1B2g -108.7730428375
|
||
3 ^1B2g -108.5381718931
|
||
1 ^3B2g -108.9607731026
|
||
2 ^3B2g -108.8197734948
|
||
3 ^3B2g -108.5543459240
|
||
1 ^1B3g -108.9226345611
|
||
2 ^1B3g -108.7730428375
|
||
3 ^1B3g -108.5381718931
|
||
1 ^3B3g -108.9607731026
|
||
2 ^3B3g -108.8197734948
|
||
3 ^3B3g -108.5543459240
|
||
1 ^1Au -108.9122264322
|
||
2 ^1Au -108.8783175850
|
||
3 ^1Au -108.0802993767
|
||
1 ^3Au -108.9608407831
|
||
2 ^3Au -108.9185302673
|
||
3 ^3Au -108.0830836433
|
||
|
||
|
||
Total SCF energy: -108.4882691073
|
||
Total RSTAR energy: -109.1893984308
|
||
Total CCSD energy: -108.9731335329
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.1961168 | 5.33661 | 43042.673 | 0.56 |
|
||
| ^1Ag | 2 | 0.2679931 | 7.29246 | 58817.688 | 0.00 |
|
||
| ^1Ag | 3 | 0.3329389 | 9.05973 | 73071.649 | 2.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.1964086 | 5.34455 | 43106.696 | 0.08 |
|
||
| ^3Ag | 2 | 0.3519071 | 9.57588 | 77234.676 | 3.76 |
|
||
| ^3Ag | 3 | 0.3847836 | 10.47049 | 84450.241 | 1.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.3104950 | 8.44900 | 68145.765 | 10.12 |
|
||
| ^1B3u | 2 | 0.3502558 | 9.53095 | 76872.263 | 0.00 |
|
||
| ^1B3u | 3 | 0.4025263 | 10.95330 | 88344.302 | 2.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.2605833 | 7.09083 | 57191.429 | 0.94 |
|
||
| ^3B3u | 2 | 0.3279421 | 8.92376 | 71974.969 | 28.99 |
|
||
| ^3B3u | 3 | 0.3371691 | 9.17484 | 74000.056 | 0.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.3104950 | 8.44900 | 68145.765 | 10.12 |
|
||
| ^1B2u | 2 | 0.3502558 | 9.53095 | 76872.263 | 0.00 |
|
||
| ^1B2u | 3 | 0.4025263 | 10.95330 | 88344.302 | 2.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.2605833 | 7.09083 | 57191.430 | 0.94 |
|
||
| ^3B2u | 2 | 0.3279421 | 8.92376 | 71974.969 | 28.99 |
|
||
| ^3B2u | 3 | 0.3371691 | 9.17484 | 74000.055 | 0.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.2679932 | 7.29246 | 58817.698 | 0.00 |
|
||
| ^1B1g | 2 | 0.3329375 | 9.05969 | 73071.325 | 1.13 |
|
||
| ^1B1g | 3 | 0.3439588 | 9.35959 | 75490.227 | 0.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.1964087 | 5.34455 | 43106.734 | 0.08 |
|
||
| ^3B1g | 2 | 0.2583210 | 7.02927 | 56694.904 | 0.24 |
|
||
| ^3B1g | 3 | 0.3628330 | 9.87319 | 79632.643 | 2.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.2005031 | 5.45597 | 44005.339 | 95.02 |
|
||
| ^1B1u | 2 | 0.2699952 | 7.34694 | 59257.098 | 94.98 |
|
||
| ^1B1u | 3 | 0.5974701 | 16.25799 | 131129.529 | 82.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | -0.0016751 | -0.04558 | -367.639 | 99.54 |
|
||
| ^3B1u | 2 | 0.1022449 | 2.78223 | 22440.171 | 99.42 |
|
||
| ^3B1u | 3 | 0.2349457 | 6.39320 | 51564.620 | 99.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1861756 | 5.06610 | 40860.830 | 94.42 |
|
||
| ^1B2g | 2 | 0.3024421 | 8.22987 | 66378.377 | 95.97 |
|
||
| ^1B2g | 3 | 0.5427572 | 14.76918 | 119121.443 | 51.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1355305 | 3.68797 | 29745.504 | 98.99 |
|
||
| ^3B2g | 2 | 0.2486889 | 6.76717 | 54580.908 | 99.13 |
|
||
| ^3B2g | 3 | 0.5677397 | 15.44898 | 124604.456 | 87.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1861756 | 5.06610 | 40860.830 | 94.42 |
|
||
| ^1B3g | 2 | 0.3024421 | 8.22987 | 66378.377 | 95.97 |
|
||
| ^1B3g | 3 | 0.5427572 | 14.76918 | 119121.443 | 51.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1355305 | 3.68797 | 29745.504 | 98.99 |
|
||
| ^3B3g | 2 | 0.2486889 | 6.76717 | 54580.908 | 99.13 |
|
||
| ^3B3g | 3 | 0.5677397 | 15.44898 | 124604.456 | 87.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1773724 | 4.82655 | 38928.736 | 96.74 |
|
||
| ^1Au | 2 | 0.2005026 | 5.45595 | 44005.237 | 95.02 |
|
||
| ^1Au | 3 | 0.8794788 | 23.93183 | 193023.278 | 0.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1022444 | 2.78221 | 22440.055 | 99.42 |
|
||
| ^3Au | 2 | 0.1449315 | 3.94379 | 31808.779 | 99.01 |
|
||
| ^3Au | 3 | 0.7136612 | 19.41971 | 156630.526 | 1.55 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.7770166844
|
||
2 ^1Ag -108.7051404270
|
||
3 ^1Ag -108.6401946016
|
||
1 ^3Ag -108.7767249736
|
||
2 ^3Ag -108.6212264532
|
||
3 ^3Ag -108.5883499213
|
||
1 ^1B3u -108.6626385806
|
||
2 ^1B3u -108.6228777269
|
||
3 ^1B3u -108.5706072719
|
||
1 ^3B3u -108.7125502042
|
||
2 ^3B3u -108.6451914391
|
||
3 ^3B3u -108.6359644681
|
||
1 ^1B2u -108.6626385806
|
||
2 ^1B2u -108.6228777271
|
||
3 ^1B2u -108.5706072719
|
||
1 ^3B2u -108.7125502040
|
||
2 ^3B2u -108.6451914396
|
||
3 ^3B2u -108.6359644683
|
||
1 ^1B1g -108.7051403782
|
||
2 ^1B1g -108.6401960777
|
||
3 ^1B1g -108.6291747454
|
||
1 ^3B1g -108.7767247981
|
||
2 ^3B1g -108.7148125413
|
||
3 ^3B1g -108.6103005097
|
||
1 ^1B1u -108.7726304520
|
||
2 ^1B1u -108.7031383259
|
||
3 ^1B1u -108.3756634310
|
||
1 ^3B1u -108.9748086180
|
||
2 ^3B1u -108.8708885907
|
||
3 ^3B1u -108.7381878362
|
||
1 ^1B2g -108.7869578890
|
||
2 ^1B2g -108.6706913893
|
||
3 ^1B2g -108.4303762973
|
||
1 ^3B2g -108.8376030414
|
||
2 ^3B2g -108.7244446157
|
||
3 ^3B2g -108.4053938543
|
||
1 ^1B3g -108.7869578890
|
||
2 ^1B3g -108.6706913893
|
||
3 ^1B3g -108.4303762973
|
||
1 ^3B3g -108.8376030414
|
||
2 ^3B3g -108.7244446157
|
||
3 ^3B3g -108.4053938543
|
||
1 ^1Au -108.7957611599
|
||
2 ^1Au -108.7726309204
|
||
3 ^1Au -108.0936547572
|
||
1 ^3Au -108.8708891190
|
||
2 ^3Au -108.8282020683
|
||
3 ^3Au -108.2594723409
|
||
|
||
|
||
Total SCF energy: -108.4882691073
|
||
Total RSTAR energy: -108.9731335329
|
||
Total CC3 energy: -109.0308413880
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.1587545 | 4.31993 | 34842.589 | 0.43 |
|
||
| ^1Ag | 2 | 0.2400187 | 6.53124 | 52678.013 | 0.00 |
|
||
| ^1Ag | 3 | 0.2890402 | 7.86518 | 63436.981 | 0.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.1621290 | 4.41175 | 35583.202 | 0.09 |
|
||
| ^3Ag | 2 | 0.2870038 | 7.80977 | 62990.042 | 3.31 |
|
||
| ^3Ag | 3 | 0.3342519 | 9.09546 | 73359.819 | 0.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.2555439 | 6.95370 | 56085.410 | 5.96 |
|
||
| ^1B3u | 2 | 0.3017707 | 8.21160 | 66231.010 | 0.01 |
|
||
| ^1B3u | 3 | 0.3474959 | 9.45584 | 76266.534 | 0.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.2021577 | 5.50099 | 44368.490 | 1.08 |
|
||
| ^3B3u | 2 | 0.2702635 | 7.35424 | 59315.974 | 13.00 |
|
||
| ^3B3u | 3 | 0.2898227 | 7.88648 | 63608.721 | 0.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.2555439 | 6.95370 | 56085.410 | 5.96 |
|
||
| ^1B2u | 2 | 0.3017707 | 8.21160 | 66231.010 | 0.01 |
|
||
| ^1B2u | 3 | 0.3474959 | 9.45584 | 76266.534 | 0.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.2021577 | 5.50099 | 44368.490 | 1.08 |
|
||
| ^3B2u | 2 | 0.2702635 | 7.35424 | 59315.974 | 13.00 |
|
||
| ^3B2u | 3 | 0.2898227 | 7.88648 | 63608.721 | 0.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.2400175 | 6.53121 | 52677.747 | 0.00 |
|
||
| ^1B1g | 2 | 0.2890372 | 7.86510 | 63436.338 | 0.45 |
|
||
| ^1B1g | 3 | 0.3038106 | 8.26711 | 66678.712 | 0.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.1621312 | 4.41181 | 35583.677 | 0.09 |
|
||
| ^3B1g | 2 | 0.2141679 | 5.82780 | 47004.418 | 0.23 |
|
||
| ^3B1g | 3 | 0.3251320 | 8.84729 | 71358.227 | 1.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.1450157 | 3.94608 | 31827.257 | 96.70 |
|
||
| ^1B1u | 2 | 0.1550081 | 4.21799 | 34020.352 | 96.88 |
|
||
| ^1B1u | 3 | 0.3918708 | 10.66335 | 86005.706 | 92.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0157875 | 0.42960 | 3464.949 | 99.49 |
|
||
| ^3B1u | 2 | 0.0834503 | 2.27080 | 18315.224 | 99.52 |
|
||
| ^3B1u | 3 | 0.2212227 | 6.01978 | 48552.765 | 99.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1571526 | 4.27634 | 34491.000 | 95.69 |
|
||
| ^1B2g | 2 | 0.2639096 | 7.18134 | 57921.454 | 96.57 |
|
||
| ^1B2g | 3 | 0.4798143 | 13.05641 | 105307.076 | 35.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1175995 | 3.20004 | 25810.098 | 99.11 |
|
||
| ^3B2g | 2 | 0.2244838 | 6.10851 | 49268.493 | 99.19 |
|
||
| ^3B2g | 3 | 0.4992626 | 13.58563 | 109575.479 | 16.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1571526 | 4.27634 | 34491.000 | 95.69 |
|
||
| ^1B3g | 2 | 0.2639096 | 7.18134 | 57921.454 | 96.57 |
|
||
| ^1B3g | 3 | 0.4798143 | 13.05641 | 105307.076 | 35.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1175995 | 3.20004 | 25810.098 | 99.11 |
|
||
| ^3B3g | 2 | 0.2244838 | 6.10851 | 49268.493 | 99.19 |
|
||
| ^3B3g | 3 | 0.4992626 | 13.58563 | 109575.479 | 16.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1246481 | 3.39185 | 27357.103 | 98.16 |
|
||
| ^1Au | 2 | 0.1450163 | 3.94610 | 31827.405 | 96.70 |
|
||
| ^1Au | 3 | 0.7299807 | 19.86378 | 160212.234 | 0.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.0834450 | 2.27065 | 18314.065 | 99.52 |
|
||
| ^3Au | 2 | 0.1150981 | 3.13198 | 25261.107 | 99.08 |
|
||
| ^3Au | 3 | 0.6120750 | 16.65541 | 134334.937 | 1.06 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8720868707
|
||
2 ^1Ag -108.7908226971
|
||
3 ^1Ag -108.7418012347
|
||
1 ^3Ag -108.8687123894
|
||
2 ^3Ag -108.7438376354
|
||
3 ^3Ag -108.6965894550
|
||
1 ^1B3u -108.7752974533
|
||
2 ^1B3u -108.7290706975
|
||
3 ^1B3u -108.6833454858
|
||
1 ^3B3u -108.8286836722
|
||
2 ^3B3u -108.7605779234
|
||
3 ^3B3u -108.7410187288
|
||
1 ^1B2u -108.7752974533
|
||
2 ^1B2u -108.7290706975
|
||
3 ^1B2u -108.6833454858
|
||
1 ^3B2u -108.8286836722
|
||
2 ^3B2u -108.7605779234
|
||
3 ^3B2u -108.7410187288
|
||
1 ^1B1g -108.7908239109
|
||
2 ^1B1g -108.7418041607
|
||
3 ^1B1g -108.7270308197
|
||
1 ^3B1g -108.8687102247
|
||
2 ^3B1g -108.8166734990
|
||
3 ^3B1g -108.7057093796
|
||
1 ^1B1u -108.8858257359
|
||
2 ^1B1u -108.8758332566
|
||
3 ^1B1u -108.6389705542
|
||
1 ^3B1u -109.0150539184
|
||
2 ^3B1u -108.9473910886
|
||
3 ^3B1u -108.8096187118
|
||
1 ^1B2g -108.8736888266
|
||
2 ^1B2g -108.7669318212
|
||
3 ^1B2g -108.5510270413
|
||
1 ^3B2g -108.9132419275
|
||
2 ^3B2g -108.8063576165
|
||
3 ^3B2g -108.5315787670
|
||
1 ^1B3g -108.8736888266
|
||
2 ^1B3g -108.7669318212
|
||
3 ^1B3g -108.5510270413
|
||
1 ^3B3g -108.9132419275
|
||
2 ^3B3g -108.8063576165
|
||
3 ^3B3g -108.5315787670
|
||
1 ^1Au -108.9061932544
|
||
2 ^1Au -108.8858250592
|
||
3 ^1Au -108.3008607295
|
||
1 ^3Au -108.9473963680
|
||
2 ^3Au -108.9157433127
|
||
3 ^3Au -108.4187663711
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1596.554 319.530
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:21:13 2019
|
||
Host name : nazare014.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 26 minutes 37 seconds
|
||
Total wall time used in DALTON: 5 minutes 20 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:21:13 2019
|
||
Host name : nazare014.cluster
|